101604
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
    2.5517    0.6953    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -1.4719   -0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -0.9447   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -0.2676    0.7866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3669    0.5207   -0.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8072    0.7683   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.3404    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144    1.2563   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -1.8219   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -1.7257    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.1528    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    2.0282   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    1.1765   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.6647    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.0419    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.8589    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    0.6357   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    1.7823    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    0.4949   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -0.4434    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    0.9942    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -1.3591   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -2.1158   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -2.7418   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -1.2690    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.7153    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -1.8935   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.6524    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    2.8667   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    2.4707   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.7940   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    0.3702   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -0.4040    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.9461    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -2.0799    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101604

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 -0.29
12 0.14
13 0.28
14 0.66
15 0.06
2 -0.57
28 0.15
5 0.12
7 0.14
8 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 9 10 hydrophobe
7 3 4 5 6 7 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00018CE400000036

>  <PUBCHEM_MMFF94_ENERGY>
46.1051

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14548732950091029409
13024252 1 16371299817987335097
14251711 518 18261109669070570730
14817 1 14813848649289118784
15001771 113 18270686492325244303
15076042 46 17987817206095610440
15775835 57 18335990843175118748
15881359 60 18124008188115910622
16945 1 17918279744511825241
20201158 50 17385444336512146000
20361792 2 18187083919174874902
21160774 45 16455193998290542980
22713034 7 18191885597937918990
22802520 49 16660355991527244221
23419403 2 16975263882780668900
23552423 10 18048316931623827133
23559900 14 17918267650253185032
2748010 2 18261391118087495844
369184 2 16845568682350083409

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.33
1.99
1.53
1.59
0.08
-0.51
1.24
0.22
0.29
0.51
-0.15
0.07
-0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.734

>  <PUBCHEM_SHAPE_VOLUME>
171.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
