5367684
 OpenBabel05082101313D

 48 47  0  0  0  0  0  0  0  0999 V2000
   -1.7950    1.2519    0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    3.3973    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.0211    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    1.4456   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -0.4851    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    1.9425   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -1.9200    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    1.9849   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -2.9391    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    2.4482   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -2.9097   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    2.4457    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.1284    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.2489    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801   -0.4904   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -1.6209   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -2.7865   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -2.6650    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -0.0297    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -0.6271   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    2.1219    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.4722   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992   -0.3972    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    0.1681    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.9459   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    1.2922   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -1.9652    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084   -2.1968    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    2.6502    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.9964    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -3.9388    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   -2.7785   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    1.8108   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    3.4656   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -3.0006   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -3.7487   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366   -1.9933   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    1.2517    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    1.9121    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.0025    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -0.3337    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197    0.2987   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -1.7012   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -3.7056   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -2.8945    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451   -1.7769    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -3.5416    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0291   -2.6048   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367684

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
61
50
10
33
36
5
58
9
19
44
47
15
40
14
11
18
17
62
35
25
64
16
24
55
6
21
8
22
53
63
39
52
31
29
54
68
66
65
38
57
28
27
46
26
4
49
42
59
7
56
51
30
12
34
20
13
3
41
43
60
2
32
67
37
48
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
12 0.66
13 0.28
14 0.14
15 -0.29
16 -0.29
17 0.14
2 -0.57
42 0.15
43 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 18 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E7840000003D

>  <PUBCHEM_MMFF94_ENERGY>
8.0901

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18266468620451980198
11159736 12 18409728477900597301
13533116 47 18338799043159420243
13955234 65 17692815204776490049
1420 369 18410009918860012740
14251740 57 18342458136722025446
14429115 67 18411701001786792134
14429380 30 18334577915242405842
14848178 5 18410565189116555220
15342168 16 9295025552376043961
15342816 4 18269286809728891717
17492 89 18411419488582650174
20621476 21 17986118397082283590
20621476 51 18341048532101261197
21585483 132 17483381303775957223
2838139 119 8430310234480279896
312425 54 17988642935217492512
314194 84 18195246839628735123
325973 47 18336831986687972506
3680242 22 18340218491644727759
556388 4 18336263534938473168
7970288 3 18268146633862277651
88748 71 18336548317446099191

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
15.26
4.69
1.13
3.8
0.51
-0.02
19.3
0.34
-0.58
-0.21
-0.27
0.09
-1.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.529

>  <PUBCHEM_SHAPE_VOLUME>
225.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
