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root/freemol/trunk/src/mengine/src/datastat.c

#	Line 8 | Line 8
8		float weight, covradius, vdwradius;
9		int s,p,d,f, type;
10		} Elements[] =       {
11	<	"H" ,  1,   1.0079F,   0.3F,   1.50F,   1,0,0,0, 5,
12	<	"He",  2,   4.0026F,   NDEF,   1.53F,   2,0,0,0, 0,
13	<	"Li",  3,   6.941F,    1.51F,  2.00F,   1,0,0,0, 301,
14	<	"Be",  4,   9.0121F,   1.11F,  2.00F,   2,0,0,0, 302,
15	<	"B" ,  5,  10.810F,    0.88F,  1.98F,   2,1,0,0, 26,
16	<	"C" ,  6,  12.011F,    0.77F,  1.94F,   2,2,0,0, 1,
17	<	"N" ,  7,  14.0006F,   0.70F,  1.82F,   2,3,0,0, 8,
18	<	"O" ,  8,  15.9994F,   0.66F,  1.74F,   2,4,0,0, 6,
19	<	"F" ,  9,  18.998F,    0.64F,  1.71F,   2,5,0,0, 11,
20	<	"Ne", 10,  20.179F,    NDEF,   1.60F,   2,6,0,0, 0,
21	<	"Na", 11,  22.989F,    1.85F,  1.86F,   1,0,0,0, 303,
22	<	"Mg", 12,  24.305F,    1.60F,  2.20F,   2,0,0,0, 304,
23	<	"Al", 13,  26.981F,    1.43F,  1.60F,   2,1,0,0, 44,
24	<	"Si", 14,  28.085F,    1.17F,  2.25F,   2,2,0,0, 19,
25	<	"P" , 15,  30.974F,    1.10F,  2.20F,   2,3,0,0, 25,
26	<	"S" , 16,  32.060F,    1.04F,  2.15F,   2,4,0,0, 15,
27	<	"Cl", 17,  35.453F,    0.99F,  2.07F,   2,5,0,0, 12,
28	<	"Ar", 18,  39.948F,    NDEF,   1.99F,   2,6,0,0, 0,
29	<	"K" , 19,  39.098F,    2.30F,  2.31F,   1,0,0,0, 305,
30	<	"Ca", 20,  40.080F,    2.00F,  2.81F,   2,0,0,0, 306,
31	<	"Sc", 21,  44.956F,    1.60F,  2.20F,   2,6,1,0, 307,
32	<	"Ti", 22,  47.900F,    1.46F,  2.20F,   2,6,2,0, 308,
33	<	"V" , 23,  50.941F,    1.355F, 2.20F,   2,6,3,0, 309,
34	<	"Cr", 24,  51.996F,    1.28F,  2.20F,   1,6,5,0, 310,
35	<	"Mn", 25,  54.938F,    1.253F, 2.20F,   2,6,5,0, 311,
36	<	"Fe", 26,  55.84F,     1.222F, 2.20F,   2,6,6,0, 312,
37	<	"Co", 27,  58.93F,     1.26F,  2.20F,   2,6,7,0, 313,
38	<	"Ni", 28,  58.7F ,     1.28F,  2.20F,   2,6,7,0, 314,
39	<	"Cu", 29,  63.54F,     1.13F,  2.20F,   2,6,7,0, 315,
40	<	"Zn", 30,  65.38F ,    1.309F, 2.20F,   2,6,7,0, 316,
41	<	"Ga", 31,  69.72F ,    1.26F,  2.20F,   2,6,7,0, 317,
42	<	"Ge", 32,  72.5F  ,    1.22F,  2.44F,   2,6,7,0, 318,
43	<	"As", 33,  74.92F ,    1.21F,  2.40F,   2,6,7,0, 319,
44	<	"Se", 34,  78.9F  ,    1.17F,  2.29F,   2,6,7,0, 34,
45	<	"Br", 35,  79.90F ,    1.14F,  2.22F,   2,6,7,0, 13,
46	<	"Kr", 36,  83.8F  ,    NDEF,   2.15F,   2,6,7,0, 0,
47	<	"Rb", 37,  85.46F ,    2.44F,  2.44F,   2,6,7,0, 320,
48	<	"Sr", 38,  87.62F ,    2.15F,  3.00F,   2,6,7,0, 321,
49	<	"Y" , 39,  88.9F  ,    1.85F,  1.85F,   2,6,7,0, 322,
50	<	"Zr", 40,  91.22F ,    1.50F,  1.60F,   2,6,7,0, 323,
51	<	"Nb", 41,  92.90F ,    1.455F, 2.20F,   2,6,7,0, 324,
52	<	"Mo", 42,  95.9F  ,    1.41F,  2.20F,   2,6,7,0, 325,
53	<	"Tc", 43,  98.90F ,    1.22F,  2.20F,   2,6,7,0, 326,
54	<	"Ru", 44, 101.0F  ,    1.32F,  2.20F,   2,6,7,0, 327,
55	<	"Rh", 45, 102.9F  ,    1.355F, 2.20F,   2,6,7,0, 328,
56	<	"Pd", 46, 106.4F  ,    1.400F, 2.20F,   2,6,7,0, 329,
57	<	"Ag", 47, 107.87F ,    1.330F, 2.20F,   2,6,7,0, 330,
58	<	"Cd", 48, 112.4F  ,    1.51F,  2.20F,   2,6,7,0, 331,
59	<	"In", 49, 114.82F ,    1.45F,  2.20F,   2,6,7,0, 332,
60	<	"Sn", 50, 118.6F  ,    1.40F,  2.59F,   2,6,7,0, 32,
61	<	"Sb", 51, 121.7F  ,    1.41F,  2.20F,   2,6,7,0, 334,
62	<	"Te", 52, 127.6F  ,    1.37F,  2.44F,   2,6,7,0, 35,
63	<	"I" , 53, 126.90F ,    1.33F,  2.15F,   2,6,7,0, 14,
64	<	"Xe", 54, 131.30F ,    NDEF,   2.28F,   2,6,7,0, 0,
65	<	"Cs", 55, 132.90F ,    2.62F,  2.62F,   2,6,7,0, 336,
66	<	"Ba", 56, 137.3F  ,    2.15F,  3.07F,   2,6,7,0, 337,
67	<	"La", 57, 138.90F ,    1.85F,  2.78F,   2,6,7,0, 338,
68	<	"Ce", 58, 140.12F ,    1.85F,  2.78F,   2,6,7,0, 339,
69	<	"Pr", 59, 140.91F ,    1.85F,  2.78F,   2,6,7,0, 340,
70	<	"Nd", 60, 144.24F ,    1.85F,  2.78F,   2,6,7,0, 341,
71	<	"Pm", 61, 147.00F ,    1.85F,  2.78F,   2,6,7,0, 342,
72	<	"Sm", 62, 150.35F ,    1.85F,  2.78F,   2,6,7,0, 343,
73	<	"Eu", 63, 151.36F ,    1.85F,  2.78F,   2,6,7,0, 344,
74	<	"Gd", 64, 157.25F ,    1.85F,  2.78F,   2,6,7,0, 345,
75	<	"Tb", 65, 158.92F ,    1.85F,  2.78F,   2,6,7,0, 346,
76	<	"Dy", 66, 162.50F ,    1.85F,  2.78F,   2,6,7,0, 347,
77	<	"Ho", 67, 164.93F ,    1.85F,  2.78F,   2,6,7,0, 348,
78	<	"Er", 68, 167.26F ,    1.85F,  2.78F,   2,6,7,0, 349,
79	<	"Tm", 69, 168.93F ,    1.85F,  2.78F,   2,6,7,0, 350,
80	<	"Yb", 70, 173.04F ,    1.85F,  2.78F,   2,6,7,0, 351,
81	<	"Lu", 71, 174.97F ,    1.85F,  2.78F,   2,6,7,0, 352,
82	<	"Hf", 72, 178.4F  ,    1.60F,  3.00F ,  2,6,7,0, 353,
83	<	"Ta", 73, 180.95F ,    1.455F, 3.00F,   2,6,7,0, 354,
84	<	"W" , 74, 183.8F  ,    1.40F,  3.00F,   2,6,7,0, 355,
85	<	"Re", 75, 186.2F  ,    1.355F, 3.00F,   2,6,7,0, 356,
86	<	"Os", 76, 190.2F  ,    1.355F, 3.00F,   2,6,7,0, 357,
87	<	"Ir", 77, 192.2F  ,    1.220F, 3.00F,   2,6,7,0, 358,
88	<	"Pt", 78, 195.0F  ,    1.40F,  3.00F,   2,6,7,0, 359,
89	<	"Au", 79, 196.97F ,    1.250F, 3.00F,   2,6,7,0, 360,
90	<	"Hg", 80, 200.5F  ,    1.51F,  3.00F,   2,6,7,0, 361,
91	<	"Tl", 81, 204.3F  ,    1.70F,  3.00F,   2,6,7,0, 362,
92	<	"Pb", 82, 207.2F  ,    1.50F,  2.74F,   2,6,7,0, 33,
93	<	"Bi", 83, 208.98F ,    1.51F,  3.00F,   2,6,7,0, 363,
94	<	"Po", 84, 210.00F ,    1.47F,  3.00F,   2,6,7,0, 364,
95	<	"At", 85, 210.00F ,    1.44F,  3.00F,   2,6,7,0, 365,
96	<	"Rn", 86, 222.0F  ,    NDEF,   3.00F,   2,6,7,0, 366,
97	<	"Fr", 87, 223.0F  ,    NDEF,   3.00F,   2,6,7,0, 367,
98	<	"Ra", 88, 226.0F  ,    NDEF,   3.00F,   2,6,7,0, 368,
99	<	"Ac", 89, 227.0F  ,    NDEF,   3.00F,   2,6,7,0, 369,
100	<	"Th", 90, 232.04F  ,   NDEF,   3.00F,   2,6,7,0, 370,
101	<	"Pa", 91, 231.0F  ,    NDEF,   3.00F,   2,6,7,0, 371,
102	<	"U",  92, 238.03F  ,   NDEF,   3.00F,   2,6,7,0, 372,
103	<	"Np", 93, 237.0F  ,    NDEF,   3.00F,   2,6,7,0, 373,
104	<	"Pu", 94, 242.0F  ,    NDEF,   3.00F,   2,6,7,0, 374,
105	<	"Am", 95, 243.0F  ,    NDEF,   3.00F,   2,6,7,0, 375,
106	<	"Cm", 96, 247.0F  ,    NDEF,   3.00F,   2,6,7,0, 376,
107	<	"Bk", 97, 249.0F  ,    NDEF,   3.00F,   2,6,7,0, 377,
108	<	"Cf", 98, 251.0F  ,    NDEF,   3.00F,   2,6,7,0, 378,
109	<	"Es", 99, 254.0F  ,    NDEF,   3.00F,   2,6,7,0, 379,
110	<	"Fm", 100, 253.0F  ,    NDEF,   3.00F,   2,6,7,0, 380,
111	<	"Md", 101, 256.0F  ,    NDEF,   3.00F,   2,6,7,0, 381,
112	<	"No", 102, 253.0F  ,    NDEF,   3.00F,   2,6,7,0, 382,
113	<	"Lw", 103, 257.0F  ,    NDEF,   3.00F,   2,6,7,0, 383
11	>	{ "H" ,  1,   1.0079F,   0.3F,   1.50F,   1,0,0,0, 5 },
12	>	{ "He",  2,   4.0026F,   NDEF,   1.53F,   2,0,0,0, 0 },
13	>	{ "Li",  3,   6.941F,    1.51F,  2.00F,   1,0,0,0, 301 },
14	>	{ "Be",  4,   9.0121F,   1.11F,  2.00F,   2,0,0,0, 302 },
15	>	{ "B" ,  5,  10.810F,    0.88F,  1.98F,   2,1,0,0, 26 },
16	>	{ "C" ,  6,  12.011F,    0.77F,  1.94F,   2,2,0,0, 1 },
17	>	{ "N" ,  7,  14.0006F,   0.70F,  1.82F,   2,3,0,0, 8 },
18	>	{ "O" ,  8,  15.9994F,   0.66F,  1.74F,   2,4,0,0, 6 },
19	>	{ "F" ,  9,  18.998F,    0.64F,  1.71F,   2,5,0,0, 11 },
20	>	{ "Ne", 10,  20.179F,    NDEF,   1.60F,   2,6,0,0, 0 },
21	>	{ "Na", 11,  22.989F,    1.85F,  1.86F,   1,0,0,0, 303 },
22	>	{ "Mg", 12,  24.305F,    1.60F,  2.20F,   2,0,0,0, 304 },
23	>	{ "Al", 13,  26.981F,    1.43F,  1.60F,   2,1,0,0, 44 },
24	>	{ "Si", 14,  28.085F,    1.17F,  2.25F,   2,2,0,0, 19 },
25	>	{ "P" , 15,  30.974F,    1.10F,  2.20F,   2,3,0,0, 25 },
26	>	{ "S" , 16,  32.060F,    1.04F,  2.15F,   2,4,0,0, 15 },
27	>	{ "Cl", 17,  35.453F,    0.99F,  2.07F,   2,5,0,0, 12 },
28	>	{ "Ar", 18,  39.948F,    NDEF,   1.99F,   2,6,0,0, 0 },
29	>	{ "K" , 19,  39.098F,    2.30F,  2.31F,   1,0,0,0, 305 },
30	>	{ "Ca", 20,  40.080F,    2.00F,  2.81F,   2,0,0,0, 306 },
31	>	{ "Sc", 21,  44.956F,    1.60F,  2.20F,   2,6,1,0, 307 },
32	>	{ "Ti", 22,  47.900F,    1.46F,  2.20F,   2,6,2,0, 308 },
33	>	{ "V" , 23,  50.941F,    1.355F, 2.20F,   2,6,3,0, 309 },
34	>	{ "Cr", 24,  51.996F,    1.28F,  2.20F,   1,6,5,0, 310 },
35	>	{ "Mn", 25,  54.938F,    1.253F, 2.20F,   2,6,5,0, 311 },
36	>	{ "Fe", 26,  55.84F,     1.222F, 2.20F,   2,6,6,0, 312 },
37	>	{ "Co", 27,  58.93F,     1.26F,  2.20F,   2,6,7,0, 313 },
38	>	{ "Ni", 28,  58.7F ,     1.28F,  2.20F,   2,6,7,0, 314 },
39	>	{ "Cu", 29,  63.54F,     1.13F,  2.20F,   2,6,7,0, 315 },
40	>	{ "Zn", 30,  65.38F ,    1.309F, 2.20F,   2,6,7,0, 316 },
41	>	{ "Ga", 31,  69.72F ,    1.26F,  2.20F,   2,6,7,0, 317 },
42	>	{ "Ge", 32,  72.5F  ,    1.22F,  2.44F,   2,6,7,0, 318 },
43	>	{ "As", 33,  74.92F ,    1.21F,  2.40F,   2,6,7,0, 319 },
44	>	{ "Se", 34,  78.9F  ,    1.17F,  2.29F,   2,6,7,0, 34 },
45	>	{ "Br", 35,  79.90F ,    1.14F,  2.22F,   2,6,7,0, 13 },
46	>	{ "Kr", 36,  83.8F  ,    NDEF,   2.15F,   2,6,7,0, 0 },
47	>	{ "Rb", 37,  85.46F ,    2.44F,  2.44F,   2,6,7,0, 320 },
48	>	{ "Sr", 38,  87.62F ,    2.15F,  3.00F,   2,6,7,0, 321 },
49	>	{ "Y" , 39,  88.9F  ,    1.85F,  1.85F,   2,6,7,0, 322 },
50	>	{ "Zr", 40,  91.22F ,    1.50F,  1.60F,   2,6,7,0, 323 },
51	>	{ "Nb", 41,  92.90F ,    1.455F, 2.20F,   2,6,7,0, 324 },
52	>	{ "Mo", 42,  95.9F  ,    1.41F,  2.20F,   2,6,7,0, 325 },
53	>	{ "Tc", 43,  98.90F ,    1.22F,  2.20F,   2,6,7,0, 326 },
54	>	{ "Ru", 44, 101.0F  ,    1.32F,  2.20F,   2,6,7,0, 327 },
55	>	{ "Rh", 45, 102.9F  ,    1.355F, 2.20F,   2,6,7,0, 328 },
56	>	{ "Pd", 46, 106.4F  ,    1.400F, 2.20F,   2,6,7,0, 329 },
57	>	{ "Ag", 47, 107.87F ,    1.330F, 2.20F,   2,6,7,0, 330 },
58	>	{ "Cd", 48, 112.4F  ,    1.51F,  2.20F,   2,6,7,0, 331 },
59	>	{ "In", 49, 114.82F ,    1.45F,  2.20F,   2,6,7,0, 332 },
60	>	{ "Sn", 50, 118.6F  ,    1.40F,  2.59F,   2,6,7,0, 32 },
61	>	{ "Sb", 51, 121.7F  ,    1.41F,  2.20F,   2,6,7,0, 334 },
62	>	{ "Te", 52, 127.6F  ,    1.37F,  2.44F,   2,6,7,0, 35 },
63	>	{ "I" , 53, 126.90F ,    1.33F,  2.15F,   2,6,7,0, 14 },
64	>	{ "Xe", 54, 131.30F ,    NDEF,   2.28F,   2,6,7,0, 0 },
65	>	{ "Cs", 55, 132.90F ,    2.62F,  2.62F,   2,6,7,0, 336 },
66	>	{ "Ba", 56, 137.3F  ,    2.15F,  3.07F,   2,6,7,0, 337 },
67	>	{ "La", 57, 138.90F ,    1.85F,  2.78F,   2,6,7,0, 338 },
68	>	{ "Ce", 58, 140.12F ,    1.85F,  2.78F,   2,6,7,0, 339 },
69	>	{ "Pr", 59, 140.91F ,    1.85F,  2.78F,   2,6,7,0, 340 },
70	>	{ "Nd", 60, 144.24F ,    1.85F,  2.78F,   2,6,7,0, 341 },
71	>	{ "Pm", 61, 147.00F ,    1.85F,  2.78F,   2,6,7,0, 342 },
72	>	{ "Sm", 62, 150.35F ,    1.85F,  2.78F,   2,6,7,0, 343 },
73	>	{ "Eu", 63, 151.36F ,    1.85F,  2.78F,   2,6,7,0, 344 },
74	>	{ "Gd", 64, 157.25F ,    1.85F,  2.78F,   2,6,7,0, 345 },
75	>	{ "Tb", 65, 158.92F ,    1.85F,  2.78F,   2,6,7,0, 346 },
76	>	{ "Dy", 66, 162.50F ,    1.85F,  2.78F,   2,6,7,0, 347 },
77	>	{ "Ho", 67, 164.93F ,    1.85F,  2.78F,   2,6,7,0, 348 },
78	>	{ "Er", 68, 167.26F ,    1.85F,  2.78F,   2,6,7,0, 349 },
79	>	{ "Tm", 69, 168.93F ,    1.85F,  2.78F,   2,6,7,0, 350 },
80	>	{ "Yb", 70, 173.04F ,    1.85F,  2.78F,   2,6,7,0, 351 },
81	>	{ "Lu", 71, 174.97F ,    1.85F,  2.78F,   2,6,7,0, 352 },
82	>	{ "Hf", 72, 178.4F  ,    1.60F,  3.00F ,  2,6,7,0, 353 },
83	>	{ "Ta", 73, 180.95F ,    1.455F, 3.00F,   2,6,7,0, 354 },
84	>	{ "W" , 74, 183.8F  ,    1.40F,  3.00F,   2,6,7,0, 355 },
85	>	{ "Re", 75, 186.2F  ,    1.355F, 3.00F,   2,6,7,0, 356 },
86	>	{ "Os", 76, 190.2F  ,    1.355F, 3.00F,   2,6,7,0, 357 },
87	>	{ "Ir", 77, 192.2F  ,    1.220F, 3.00F,   2,6,7,0, 358 },
88	>	{ "Pt", 78, 195.0F  ,    1.40F,  3.00F,   2,6,7,0, 359 },
89	>	{ "Au", 79, 196.97F ,    1.250F, 3.00F,   2,6,7,0, 360 },
90	>	{ "Hg", 80, 200.5F  ,    1.51F,  3.00F,   2,6,7,0, 361 },
91	>	{ "Tl", 81, 204.3F  ,    1.70F,  3.00F,   2,6,7,0, 362 },
92	>	{ "Pb", 82, 207.2F  ,    1.50F,  2.74F,   2,6,7,0, 33 },
93	>	{ "Bi", 83, 208.98F ,    1.51F,  3.00F,   2,6,7,0, 363 },
94	>	{ "Po", 84, 210.00F ,    1.47F,  3.00F,   2,6,7,0, 364 },
95	>	{ "At", 85, 210.00F ,    1.44F,  3.00F,   2,6,7,0, 365 },
96	>	{ "Rn", 86, 222.0F  ,    NDEF,   3.00F,   2,6,7,0, 366 },
97	>	{ "Fr", 87, 223.0F  ,    NDEF,   3.00F,   2,6,7,0, 367 },
98	>	{ "Ra", 88, 226.0F  ,    NDEF,   3.00F,   2,6,7,0, 368 },
99	>	{ "Ac", 89, 227.0F  ,    NDEF,   3.00F,   2,6,7,0, 369 },
100	>	{ "Th", 90, 232.04F  ,   NDEF,   3.00F,   2,6,7,0, 370 },
101	>	{ "Pa", 91, 231.0F  ,    NDEF,   3.00F,   2,6,7,0, 371 },
102	>	{ "U",  92, 238.03F  ,   NDEF,   3.00F,   2,6,7,0, 372 },
103	>	{ "Np", 93, 237.0F  ,    NDEF,   3.00F,   2,6,7,0, 373 },
104	>	{ "Pu", 94, 242.0F  ,    NDEF,   3.00F,   2,6,7,0, 374 },
105	>	{ "Am", 95, 243.0F  ,    NDEF,   3.00F,   2,6,7,0, 375 },
106	>	{ "Cm", 96, 247.0F  ,    NDEF,   3.00F,   2,6,7,0, 376 },
107	>	{ "Bk", 97, 249.0F  ,    NDEF,   3.00F,   2,6,7,0, 377 },
108	>	{ "Cf", 98, 251.0F  ,    NDEF,   3.00F,   2,6,7,0, 378 },
109	>	{ "Es", 99, 254.0F  ,    NDEF,   3.00F,   2,6,7,0, 379 },
110	>	{ "Fm", 100, 253.0F  ,    NDEF,   3.00F,   2,6,7,0, 380 },
111	>	{ "Md", 101, 256.0F  ,    NDEF,   3.00F,   2,6,7,0, 381 },
112	>	{ "No", 102, 253.0F  ,    NDEF,   3.00F,   2,6,7,0, 382 },
113	>	{ "Lw", 103, 257.0F  ,    NDEF,   3.00F,   2,6,7,0, 383 }
114		} ;
115		// current number is 200 -- this is bogus - really mm3 types needs to be rewritten
116		int gaff_mmx[]  = {
#	Line 148 | Line 148
148		struct {
149		int mm3, mmff, amber, opls;
150		} AtomTypes[] = {
151	<	1, 1, 1, 1,     // Csp3
152	<	2, 2, 2, 2,     // Csp3
153	<	3, 3, 3, 3,     // Csp3
154	<	4, 4, 4, 4,     // Csp3
155	<	5, 5, 5, 5,     // H
156	<	6, 6, 6, 6,     // Osp3
157	<	7, 7, 7, 7,     // Osp3
158	<	8, 8, 8, 8,     // Nsp3
159	<	9, 9, 9, 9,     // Nsp3
160	<	10,10,10,10,     // Nsp3
161	<	11,11,11,11,     // F
162	<	12,12,12,12,     // Cl
163	<	13,13,13,13,     // Br
164	<	14,14,14,14,     // I
165	<	15,15,15,15,     // S
166	<	16,16,16,16,     // S+
167	<	17,17,17,17,     // S+
168	<	18,18,18,18,     // S+
169	<	19,19,19,19,     // Si
170	<	0, 0, 0, 0,     // Lone Pair
171	<	21,21,21,21,     // HO
172	<	22,22, 0,21,     // cyclopropane
173	<	23,23, 0,21,     // H Amine
174	<	24,24, 0,21,     // H COOH
175	<	25,26,25,25,     // P3
176	<	26, 0,26,26,     // Bsp2
177	<	27, 0,27,27,     // Bsp3
178	<	28,28,27,27,     // H Amide
179	<	29, 0,29,29,     // C.
180	<	30, 0,30,30,     // C+
181	<	31, 0,31,31,     // Ge
182	<	32, 0,32,32,     // Sn
183	<	33, 0,33,33,     // Pb
184	<	34, 0,39,39,     // Se
185	<	35, 0,35,35,     // Te
186	<	36, 0,36,36,     // D
187	<	37,38, 0, 0,     // N imine
188	<	74,16, 0, 0,     // S=
189	<	0, 0, 0, 0,     // Se=
190	<	50,37,40,40,     // C aromatic type 40
191	<	39,34,41,41,     // N+
192	<	47,32,42,42,     // O-
193	<	0, 0, 0, 0,     // TS B
194	<	0, 0,44,44,     // Al
195	<	0, 0, 0, 0,     // TS H
196	<	70,49,46,46,     // O+
197	<	60,25,47,47,     // P5
198	<	0, 0,48,48,     // C-
199	<	0, 0, 0, 0,     // C*
200	<	0, 0, 0, 0,     // C#  50
201	<	0, 0, 0, 0,     // C$
202	<	0, 0, 0, 0,     // C%
203	<	0, 0, 0, 0,     // O#
204	<	0, 0, 0, 0,     // I%
205	<	0, 0, 0, 0,     // N#
206	<	56,20, 0, 0,     // cyclobutane
207	<	57,30, 0, 0,     // cyclobutene
208	<	0, 0,58,58,     // Al sp3
209	<	0, 0, 0, 0,     // empty
210	<	200, 0, 0, 0,     // Dummy // 60
211	<	2, 2, 0, 0,     // 61
212	<	4, 4, 0, 0,     // 62
213	<	3, 3, 0, 0,     // 63
214	<	0, 0, 0, 0,     // 64
215	<	0, 0, 0, 0,     // 65
216	<	7,32, 0, 0,     // 66
217	<	25,26, 0, 0,     // 67
218	<	0, 0, 0, 0,     // 68
219	<	0, 0, 0, 0,     // 69
220	<	0, 0, 0, 0,     // 70
221	<	0, 0, 0, 0,     // 71
222	<	0, 0, 0, 0,     // 72
223	<	0, 0, 0, 0,     // 73
224	<	0, 0, 0, 0,     // 74
225	<	0, 0, 0, 0,     // 75
226	<	0, 0, 0, 0,     // 76
227	<	0, 0, 0, 0,     // 77
228	<	0, 0, 0, 0,     // 78
229	<	0, 0, 0, 0,     // 79
230	<	0, 0, 0, 0,     // 80
231	<	0, 0, 0, 0,     // 81
232	<	0, 0, 0, 0,     // 82
233	<	0, 0, 0, 0,     // 83
234	<	0, 0, 0, 0,     // 84
235	<	0, 0, 0, 0,     // 85
236	<	0, 0, 0, 0,     // 86
237	<	0, 0, 0, 0,     // 87
238	<	0, 0, 0, 0,     // 88
239	<	0, 0, 0, 0,     // 89
240	<	0, 0, 0, 0,     // 90
241	<	0, 0, 0, 0,     // 91
242	<	0, 0, 0, 0,     // 92
243	<	0, 0, 0, 0,     // 93
244	<	0, 0, 0, 0,     // 94
245	<	0, 0, 0, 0,     // 95
246	<	0, 0, 0, 0,     // 96
247	<	0, 0, 0, 0,     // 97
248	<	0, 0, 0, 0,     // 98
249	<	0, 0, 0, 0,     // 99
250	<	0, 0, 0, 0,     // 100
251	<	0, 0, 0, 0,     // 101
252	<	0, 0, 0, 0,     // 102
253	<	0, 0, 0, 0,     // 103
254	<	};
151	>	{   1, 1, 1, 1 },   // Csp3
152	>	{   2, 2, 2, 2 },   // Csp3
153	>	{   3, 3, 3, 3 },   // Csp3
154	>	{   4, 4, 4, 4 },   // Csp3
155	>	{   5, 5, 5, 5 },   // H
156	>	{   6, 6, 6, 6 },   // Osp3
157	>	{   7, 7, 7, 7 },   // Osp3
158	>	{   8, 8, 8, 8 },   // Nsp3
159	>	{   9, 9, 9, 9 },   // Nsp3
160	>	{  10,10,10,10 },   // Nsp3
161	>	{  11,11,11,11 },   // F
162	>	{  12,12,12,12 },   // Cl
163	>	{  13,13,13,13 },   // Br
164	>	{  14,14,14,14 },   // I
165	>	{  15,15,15,15 },   // S
166	>	{  16,16,16,16 },   // S+
167	>	{  17,17,17,17 },   // S+
168	>	{  18,18,18,18 },   // S+
169	>	{  19,19,19,19 },   // Si
170	>	{   0, 0, 0, 0 },   // Lone Pair
171	>	{  21,21,21,21 },   // HO
172	>	{  22,22, 0,21 },   // cyclopropane
173	>	{  23,23, 0,21 },   // H Amine
174	>	{  24,24, 0,21 },   // H COOH
175	>	{  25,26,25,25 },   // P3    {
176	>	{  26, 0,26,26 },   // Bsp2
177	>	{  27, 0,27,27 },   // Bsp3
178	>	{  28,28,27,27 },   // H Amide
179	>	{  29, 0,29,29 },   // C.
180	>	{  30, 0,30,30 },   // C+
181	>	{  31, 0,31,31 },   // Ge
182	>	{  32, 0,32,32 },   // Sn
183	>	{  33, 0,33,33 },   // Pb
184	>	{  34, 0,39,39 },   // Se
185	>	{  35, 0,35,35 },   // Te
186	>	{  36, 0,36,36 },   // D
187	>	{  37,38, 0, 0 },   // N imine
188	>	{  74,16, 0, 0 },   // S=
189	>	{   0, 0, 0, 0 },   // Se=
190	>	{  50,37,40,40 },   // C aromatic type 40
191	>	{  39,34,41,41 },   // N+
192	>	{  47,32,42,42 },   // O-
193	>	{   0, 0, 0, 0 },   // TS B
194	>	{   0, 0,44,44 },   // Al
195	>	{   0, 0, 0, 0 },   // TS H
196	>	{  70,49,46,46 },   // O+    {
197	>	{  60,25,47,47 },   // P5
198	>	{   0, 0,48,48 },   // C-
199	>	{   0, 0, 0, 0 },   // C*
200	>	{   0, 0, 0, 0 },   // C#  50
201	>	{   0, 0, 0, 0 },   // C$
202	>	{   0, 0, 0, 0 },   // C%
203	>	{   0, 0, 0, 0 },   // O#
204	>	{   0, 0, 0, 0 },   // I%
205	>	{   0, 0, 0, 0 },   // N#
206	>	{  56,20, 0, 0 },   // cyclobutane
207	>	{  57,30, 0, 0 },   // cyclobutene
208	>	{   0, 0,58,58 },   // Al sp3
209	>	{   0, 0, 0, 0 },   // empty
210	>	{ 200, 0, 0, 0 },   // Dummy // 60
211	>	{   2, 2, 0, 0 },   // 61
212	>	{   4, 4, 0, 0 },   // 62
213	>	{   3, 3, 0, 0 },   // 63
214	>	{   0, 0, 0, 0 },   // 64
215	>	{   0, 0, 0, 0 },   // 65
216	>	{   7,32, 0, 0 },   // 66
217	>	{   25,26, 0, 0 },   // 67
218	>	{   0, 0, 0, 0 },   // 68
219	>	{   0, 0, 0, 0 },   // 69
220	>	{   0, 0, 0, 0 },   // 70
221	>	{   0, 0, 0, 0 },   // 71
222	>	{   0, 0, 0, 0 },   // 72
223	>	{   0, 0, 0, 0 },   // 73
224	>	{   0, 0, 0, 0 },   // 74
225	>	{   0, 0, 0, 0 },   // 75
226	>	{   0, 0, 0, 0 },   // 76
227	>	{   0, 0, 0, 0 },   // 77
228	>	{   0, 0, 0, 0 },   // 78
229	>	{   0, 0, 0, 0 },   // 79
230	>	{   0, 0, 0, 0 },   // 80
231	>	{   0, 0, 0, 0 },   // 81
232	>	{   0, 0, 0, 0 },   // 82
233	>	{   0, 0, 0, 0 },   // 83
234	>	{   0, 0, 0, 0 },   // 84
235	>	{   0, 0, 0, 0 },   // 85
236	>	{   0, 0, 0, 0 },   // 86
237	>	{   0, 0, 0, 0 },   // 87
238	>	{   0, 0, 0, 0 },   // 88
239	>	{   0, 0, 0, 0 },   // 89
240	>	{   0, 0, 0, 0 },   // 90
241	>	{   0, 0, 0, 0 },   // 91
242	>	{   0, 0, 0, 0 },   // 92
243	>	{   0, 0, 0, 0 },   // 93
244	>	{   0, 0, 0, 0 },   // 94
245	>	{   0, 0, 0, 0 },   // 95
246	>	{   0, 0, 0, 0 },   // 96
247	>	{   0, 0, 0, 0 },   // 97
248	>	{   0, 0, 0, 0 },   // 98
249	>	{   0, 0, 0, 0 },   // 99
250	>	{   0, 0, 0, 0 },   // 100
251	>	{   0, 0, 0, 0 },   // 101
252	>	{   0, 0, 0, 0 },   // 102
253	>	{   0, 0, 0, 0 },   // 103
254	>	};

Diff Legend

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+	Added lines
<	Changed lines
>	Changed lines