76334
 OpenBabel05082101303D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -3.2030    0.0839   -0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.0852    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    1.4594    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -1.1012    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    1.7735    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -2.4128    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.0126   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -2.6650    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    2.1252   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -1.5024   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    0.8287    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.5835   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.2135   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    1.1099   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -0.0454   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    1.5237    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    2.2932    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.2794    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -0.8794    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    0.9840    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    2.6847    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.4404   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -3.2523    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    2.9560   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.2459   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.5849   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.8319    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.8768    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    2.5168   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.6117    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.3730   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    0.3932    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.1157    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.3264   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -1.9158    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.1588   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.3680   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    1.2877   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    2.0313   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    0.7872   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  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 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76334

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
14 0.28
2 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00012A2E0000000A

>  <PUBCHEM_MMFF94_ENERGY>
33.4148

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
13618510 140 18339366365489736692
13897977 150 18410857672189313121
1420 336 18340497655549049754
14251711 518 16535399458568472491
14251717 144 18340760464471090189
14251745 187 18342454803468344024
15775835 57 17822009809150279770
16945 1 18411992359699587152
17775402 16 18192425265000307287
18186145 218 18338233765460247213
18219364 16 18335434447331267739
192875 21 18195795285266750802
20201158 50 18411419501188009548
20645476 183 17385729122834743474
21249577 43 18337958994727116411
2334 1 18124320668625151962
23402539 116 18055064363948372334
23559900 14 18342471361443093572
25 1 18262514771990004725
2748010 2 18268157624408761866
2897 32 18195539099073127816
3323516 105 18341039809692583295
5262128 65 17773044046475752374
57005193 9 18411127044243660744
58999712 38 18340765931795698268
66348 1 18339372855169438298

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.08
3.14
1.01
0.29
0.96
-0.06
-1.19
-1.52
-0.5
0.28
0.48
-0.2
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
525.223

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
