75695
 OpenBabel05082101303D

 47 47  0  0  0  0  0  0  0  0999 V2000
   -3.3399   -0.7659   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    0.6494    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.3206   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    2.1165   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -1.7867   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    2.5708   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.6145   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    2.8426    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.3964    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    3.3541    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -3.1424    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.2928   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -2.2388    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.2671    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -1.4544   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    0.2828    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -0.6565   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.4300    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    0.5041    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -0.0425   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -0.2093   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566    2.2798   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    2.7554    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -1.8707    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -2.2402   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    1.8405   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    3.5020   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -3.6760   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.4164   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    3.6134    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    1.9517    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -1.3329    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -2.7783    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    4.1691   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    3.7944    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -3.6072    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -3.9625    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    1.7914   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    2.8046   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -1.5523    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -2.8575    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    1.7983    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.7266    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -2.1502   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -0.7554   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    0.8335    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -0.3324    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75695

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
52
46
81
45
43
68
107
61
69
87
94
72
100
106
102
48
70
32
103
89
95
110
47
21
53
41
35
111
26
109
73
90
74
79
64
93
42
12
49
31
91
104
98
10
58
86
5
50
92
63
80
55
56
88
19
39
67
30
28
34
108
101
22
2
8
23
38
105
82
75
65
40
62
6
83
84
36
77
66
33
9
51
59
24
44
78
3
96
54
16
97
14
17
99
76
18
20
57
85
11
7
4
13
27
60
112
25
29
15
71

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
16 0.06
17 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000127AF00000034

>  <PUBCHEM_MMFF94_ENERGY>
15.1437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17329983595385513524
12038231 1 18337959991196380880
12156800 1 14862792808267409768
12539773 59 17775298161508749577
12553582 1 18339650056422210920
12596599 1 17774453680432799758
13122387 1 18337959007627693040
14114207 22 16461839214350379267
1420 336 18195813959699891308
14251705 54 17111571649156955424
14251711 518 18123187909423487439
14251745 187 18270397316862744288
14931854 50 18409451349604429238
18219364 16 18187365492777798683
19026451 147 18195777783359844615
192875 21 18337370683113332850
19930381 70 18266465480372262427
21249577 28 17832429691783749450
21634736 98 18195259810619841014
238 59 17476614938522835927
2803657 2 17902781973383565846
3052486 1 18046903784900457042
3524813 1 18040989674288038270
44154327 71 16897934856342673265
58250162 1 17833263121861484506
59345606 82 17474111380816564018
7832392 63 17762899861919518958

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.43
4.89
1.14
0.37
1.16
-0.15
-0.3
-1.39
0.95
1.11
-0.46
-0.43
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
644.736

>  <PUBCHEM_SHAPE_VOLUME>
212.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
