39742
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.4716    0.4506    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    2.2701   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -0.2839   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    0.8439   -1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    0.0102   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.1478   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -1.1278   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    2.0028    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -1.4664    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -0.2808    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    1.6144    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017   -0.9361    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -0.0242    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -2.1453    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -3.0753   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653   -1.1903   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.5110   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    1.0096   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    0.5448   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    0.1814   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    0.9332   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    2.9104   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    2.5251   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -0.8449   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -2.0202   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    2.9637    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.2984    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -1.8387    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.2890    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -0.5811    3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    0.0680    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.5624    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443   -1.2710    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -0.3792   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -0.5781    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.8020    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -2.7018    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.8259   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -2.5602   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -3.9359   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -3.4495   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  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  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39742

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
53
34
43
41
27
12
47
44
29
36
22
35
50
2
45
4
37
32
26
48
18
9
54
23
14
6
31
11
5
57
30
56
39
13
51
38
3
16
58
21
7
8
42
24
55
20
49
15
25
28
10
19
33
52
46
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
13 0.28
2 -0.57
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 15 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00009B3E00000035

>  <PUBCHEM_MMFF94_ENERGY>
5.5643

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16988290772098132396
11321824 6 18336552603480608271
12400796 359 17701247264458813834
12633257 1 17632018537724662354
12670545 2 18260832579424151007
12670545 47 17060340721057259254
13083527 12 18051671528562392888
13931106 250 18338218393782714613
14251764 38 11524628412414665843
14787075 74 18051990396200031596
17834069 17 15984813853025547880
17834072 14 18200577186048080477
18981168 100 9439134203026215981
19777482 4 16156771832286013098
20291156 8 18333741229426167938
20442098 301 18116436938605351874
21452121 199 18195236956682192189
232386 152 18340221755123079631
23419403 2 17545548708335905572
23526113 38 14129060335220350452
23598291 2 17461194025881850148
23598294 1 18194146056300528800
257057 1 18198341951859939391
2748010 2 17763492542084488711
5283178 26 16245716632120897330
58245506 1 14129061378929032448
603831 33 18115608048350468388
6338986 31 18336260240587715863
85463 6 18042107805036716802
9882013 296 17774712177693173104

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.05
2.97
1.7
1.6
0.32
-0.18
3.99
-1.43
-2.08
0.68
0.94
0.09
-1.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
545.08

>  <PUBCHEM_SHAPE_VOLUME>
188.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
