44257935
-OEChem-12282203113D
70 74 0 1 0 0 0 0 0999 V2000
-2.4665 1.1383 -0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 0.6883 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8457 -1.1893 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 3.1115 -0.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 4.8951 0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3157 3.7791 -0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -0.9946 2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -3.4969 2.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 -4.7632 -0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 -2.1819 -3.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 0.9802 2.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 1.4012 -2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 0.0617 -0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 0.2451 3.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8048 0.7927 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7930 -1.7050 -0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 1.3923 -0.7959 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1312 2.8941 -0.6539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3189 3.4806 0.5036 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8361 3.1265 0.3482 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6826 1.6060 0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2280 -0.7194 0.1870 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8480 -1.3933 1.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8110 -2.9165 1.2857 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3348 -3.3725 -0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6602 -2.5919 -1.2067 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2339 1.1913 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2502 -2.9464 -2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 0.8916 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 1.1110 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 0.5109 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 0.7305 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 0.4297 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 0.1903 2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 -0.2038 1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -0.2513 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9108 -0.6299 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7195 0.2661 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4069 -1.8829 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0244 -0.0910 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7117 -2.2401 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5206 -1.3441 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 1.0551 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8570 3.4148 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7020 3.0871 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2705 3.4999 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 1.1039 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 -0.9305 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -1.0450 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 -3.2995 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4229 -3.2392 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5818 -2.7992 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 -2.6945 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 -4.0082 -2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9981 2.7255 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9430 5.2245 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 3.7581 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 -1.2881 2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5436 -3.1610 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1068 -4.8905 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0777 0.6664 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 -2.4198 -4.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 0.7437 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 1.2919 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7669 -0.4414 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3357 1.2451 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7903 -2.5969 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0852 -3.2200 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2962 1.6056 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9614 -2.6045 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 55 1 0 0 0 0
5 19 1 0 0 0 0
5 56 1 0 0 0 0
6 20 1 0 0 0 0
6 57 1 0 0 0 0
7 23 1 0 0 0 0
7 58 1 0 0 0 0
8 24 1 0 0 0 0
8 59 1 0 0 0 0
9 25 1 0 0 0 0
9 60 1 0 0 0 0
10 28 1 0 0 0 0
10 62 1 0 0 0 0
11 29 1 0 0 0 0
11 63 1 0 0 0 0
12 30 1 0 0 0 0
12 64 1 0 0 0 0
13 33 1 0 0 0 0
13 36 1 0 0 0 0
14 34 2 0 0 0 0
15 40 1 0 0 0 0
15 69 1 0 0 0 0
16 42 1 0 0 0 0
16 70 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 66 1 0 0 0 0
39 41 2 0 0 0 0
39 67 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 68 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
44257935
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
114
81
141
140
90
151
110
28
96
46
40
88
26
138
127
154
109
137
131
76
32
87
80
136
16
134
82
157
34
112
20
152
64
144
97
158
121
10
101
128
143
123
65
43
58
75
78
68
67
30
99
74
37
25
156
41
52
77
59
62
73
48
104
118
102
7
29
91
132
66
12
49
31
113
13
22
94
50
133
126
145
79
15
135
149
84
117
105
106
142
35
150
115
9
53
147
6
125
93
103
86
8
98
63
148
85
33
116
3
19
18
57
24
70
14
92
107
95
89
55
4
56
146
108
39
42
124
27
21
60
122
45
100
111
54
69
120
47
119
11
61
51
71
129
153
23
38
139
36
155
130
2
72
5
44
83
17
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.56
10 -0.68
11 -0.53
12 -0.53
13 -0.16
14 -0.57
15 -0.53
16 -0.53
17 0.56
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.42
22 0.56
23 0.28
24 0.28
25 0.28
26 0.28
27 -0.14
28 0.28
29 0.08
3 -0.56
30 0.08
31 0.09
32 -0.15
33 0.08
34 0.47
35 -0.14
36 0.05
37 0.03
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 -0.15
42 0.08
5 -0.68
55 0.4
56 0.4
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.15
62 0.4
63 0.45
64 0.45
65 0.15
66 0.15
67 0.15
68 0.15
69 0.45
7 -0.68
70 0.45
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
28
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 acceptor
1 14 acceptor
1 15 donor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 17 18 19 20 21 rings
6 13 31 33 34 35 36 rings
6 27 29 30 31 32 33 rings
6 3 22 23 24 25 26 rings
6 37 38 39 40 41 42 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
42
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
162
> <PUBCHEM_CONFORMER_ID>
02A3528F00000001
> <PUBCHEM_MMFF94_ENERGY>
133.3705
> <PUBCHEM_FEATURE_SELFOVERLAP>
142.284
> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17530688714988699146
10462674 296 17983008148495375879
11103572 155 18266460902380658846
11135609 201 8430051884161522071
11135926 11 15864073135647881720
11497681 19 18260552268684030860
11607047 191 16771854073851927123
117089 54 17899423261988741715
12106331 60 18335977653236191947
12422481 6 14045474335847824648
131258 43 18189336934385781452
1361 4 18337108961340543730
13690498 29 18409727374415457057
13782708 43 18131625704016858266
14705955 166 17274273725857680369
14856354 85 18341048506564138036
14950920 106 16199867396932877115
15361156 5 18411136930815192897
15392192 29 18410016568028828991
15444296 121 18341897338141596425
15467298 65 18042676226805835098
15484559 13 13490332830718549717
15876981 60 18261401013777250420
16114785 44 16485864489228332081
16989713 51 18202559588143136062
17324776 126 17556558170127384399
17686467 74 18335419110794948548
19304671 126 12470285360888296211
19611394 137 18273214196844374664
20505436 4 17605836902804913097
20771845 35 17415533658102662721
208703 8 18187649175600152603
21133665 82 18266740182749750869
21781051 124 17632861924211439342
21792961 116 17417248711822032924
21792965 68 8862950454786644234
21795232 338 18412269441030626345
21867018 265 18410301307307272486
23516275 137 17829345596112590546
25223398 141 18343580733614102500
2838139 119 10737287969864533342
392239 28 16056318474625415015
397830 11 17917131893480768480
4073 2 18336834065899562026
437795 160 18409438182416412906
44802255 64 17459744827614291741
4625314 4 18262520282981743452
49967989 163 18187362155641333903
5080951 261 18272095963801756449
513202 73 18273207625443866791
5265222 85 18272649065743275582
54039377 194 17967825972275124347
57527293 21 17773600610403868565
58083652 198 15913314789836296040
6201460 15 17194309856615367095
6673363 416 18338247050712959980
6691757 9 18341053996197084353
999808 66 17489871518971022710
> <PUBCHEM_SHAPE_MULTIPOLES>
770.43
22.99
4.8
2.36
51.76
0.25
0.17
-18.55
-5.84
-12.9
-0.41
-2.04
-1.19
-0.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
1689.09
> <PUBCHEM_SHAPE_VOLUME>
408.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$