112052
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    0.1149   -1.1649   -1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -3.4081   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.6651    0.3706 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4772    0.7031    1.5494 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0869    1.4257   -0.3696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5058    1.7273   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.7617    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    1.0203    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.2461   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -0.7153    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -1.0738   -0.9450 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5174    2.6996   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.4340    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    0.5943   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -1.3377    2.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.8875   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.2061    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -2.3908   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    2.6604    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    1.1784    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.2396    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.2712   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    2.7745   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    1.6095    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.1520    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    0.0393   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    0.5620   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -1.8503   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    2.5561   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    2.9783   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    3.5421   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -2.4311    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -2.3572    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.3873    3.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.7438    3.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -0.0445   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    1.3563   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.5653   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.1403    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275   -1.2631    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.1220    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -2.3316   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  1  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  1  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  1  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  6  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  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
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112052

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
25
9
86
35
69
65
70
52
101
78
61
67
7
75
19
32
105
97
113
108
12
77
16
57
53
66
95
91
29
85
36
111
74
88
48
94
54
58
81
15
34
100
96
51
27
71
63
80
47
4
10
112
110
106
41
38
30
39
44
107
83
55
3
22
82
60
21
104
33
59
98
8
89
18
109
42
62
72
2
49
92
13
45
50
31
40
14
5
99
93
23
103
43
102
84
6
28
11
76
68
90
17
46
24
26
64
73
37
56
87
79

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.28
11 0.42
13 -0.29
14 -0.28
15 0.14
16 0.14
17 0.14
18 0.66
2 -0.57
32 0.15
4 0.14
42 0.06
6 0.14
7 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 16 17 hydrophobe
5 3 4 6 7 8 rings
7 3 4 5 9 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001B5B400000019

>  <PUBCHEM_MMFF94_ENERGY>
52.0375

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.435

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17485961775723831163
104564 63 17480027826926120551
10863032 1 17822863107282274960
10948715 1 17969788659948232604
11067466 332 17988923315046321583
11680611 10 17978193318341198899
12326174 3 18189061914549425976
12423570 1 11537195580794329320
12716301 132 17055245751804431728
13464513 79 17760662747284827875
141345 1 10117877802055846458
14251745 187 17126483148659389367
144361 1 18196948870289878643
14817 1 16765021965313775154
15852999 172 15936703639209675153
15881359 60 17474141028912557008
16945 1 18190201038876811776
17954114 43 18409173233128833924
18721546 61 17760934343245348618
20473742 2 17095511903618140624
20645477 70 18408323268476789069
21452121 99 17766521984344910279
21524375 3 18188778386700069764
22889148 1 17402665020638368188
23419403 2 17182566883287295298
2748010 2 17542555842433740668
4175511 376 18113905913934759440
5845 1 13912868792752806159
5895379 119 9022354137319927908
68419 9 17831262328167646760
81228 2 16967164004057986681

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
3.89
2.84
2.19
3.58
0.9
0.92
-1.72
-0.79
-1.42
-1.03
-0.36
1.15
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
736.576

>  <PUBCHEM_SHAPE_VOLUME>
206.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
