92139
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -1.5805    1.6616   -0.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4857    1.0119    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    1.1969   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -0.5241    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    1.4107   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    1.4091    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.5741   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -1.1554    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    0.9823    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    0.1472   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.3513   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.9860    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -0.1060    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -2.5846    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -2.3890   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    2.7479   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    1.3957    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    1.3318    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -0.8583    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.8470   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.3550   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.7910   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.9612   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    1.9080    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    0.3844   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.9408    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    1.1465    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.3430   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -1.1251    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.0929   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.5497    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -3.6588    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -2.1465    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -2.4681   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -3.4729   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -2.1577   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.9281   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92139

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
29
39
25
12
21
2
44
34
15
18
50
6
48
52
41
46
30
13
10
33
11
27
51
26
38
22
31
45
49
24
43
28
5
40
4
53
8
17
20
42
23
32
19
35
36
14
16
9
47
7
37
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.15
11 -0.14
12 -0.28
13 0.14
14 0.14
15 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.14
4 0.14
6 -0.15
7 -0.15
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
3 12 14 15 hydrophobe
4 1 2 4 8 hydrophobe
6 3 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000167EB00000027

>  <PUBCHEM_MMFF94_ENERGY>
44.9515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18410847759526288916
12423570 1 11101845472142188189
12491281 212 15913614947272156872
144361 1 17970887999935240875
14577589 140 18187364307488033840
14817 1 14997976719304628647
15775835 57 18412551989537780707
15852999 172 17897429615335911069
15881359 60 18113606920076501423
16945 1 18042709259049978585
20511035 2 18117840988867797863
20871998 184 18260835907628146885
20905425 154 18265065634545305819
21501502 16 18055637467251700680
22344851 341 17970918743126744203
23419403 2 16098194130366166688
23559900 14 18272091570625075626
241688 4 15817065366632205859
257057 1 17480289510614656583
2748010 2 18119260471195580375
4175511 376 16597840814510133157
465052 167 17388849610471373683
5845 1 8286194002674474281
81228 2 18121206851452522051
90525 40 18040721354943497188

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.11
2.52
1.39
2.6
1.75
0.26
-0.75
-0.31
-0.93
0.17
-0.41
-0.21
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.952

>  <PUBCHEM_SHAPE_VOLUME>
177.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
