3018619
 OpenBabel05082101313D

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.9985   -2.7764   -0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.3323   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    1.1300   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158    1.3289    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    2.2422    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.0064    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    2.0602    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -1.1971   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    0.7118    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    0.5447    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    0.5827   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -0.9560   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -2.5276    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -0.5534   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -1.9159   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.5816   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    2.2999   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    0.1378   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.1335   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    2.1300    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    1.5820   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    2.2534    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    3.2194   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -0.2087    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    0.0871    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    2.1506   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    2.8767    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -1.3028   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -0.1363    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.6622    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -0.3934    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    1.3495    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    0.4720    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    1.5464   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750   -0.7355    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888   -0.1322   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -1.8431   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202   -2.5191    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -3.3584    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -2.7259    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.4857   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -0.4948   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -2.1152   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3018619

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
14 0.06
15 0.45
43 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 8 12 13 hydrophobe

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
002E0F7B0000001F

>  <PUBCHEM_MMFF94_ENERGY>
11.036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
117890 22 18340210777355748575
12006461 19 18411420648002481849
12596599 1 18335140950936248915
12596602 18 15984535732096678474
12670546 177 17967256429182984532
13255334 9 18410579495695030526
13533116 47 18130224973521214145
13911882 115 18342742966041424298
14251705 54 18410857655130964654
14251710 61 18337956791535351193
14251731 5 18340211799584507782
14251745 187 18334577974970670778
14251751 18 18189047595756475130
14252887 29 18341888623710416496
15342816 4 17676196996548683576
15352361 1 18410856568309105295
15422964 175 18412536613639672552
15635459 17 18409726274719258362
17834074 16 18411701010361006246
17959699 21 11747205853858746647
18915474 69 18113624507819846516
19107657 162 18412255138589011576
20281475 54 18411422774022083112
20403669 9 18408599266774267275
20621476 51 17841426248590241927
20621476 78 17915159421091834255
20645477 70 18190454055505714125
20671657 53 17023177271094014581
20765182 20 17916327020288033927
21354914 83 18410577262269669784
2215653 11 18410846664821097637
23503958 8 18201443562387393977
23557571 272 17821999896408524316
23559900 14 18265889349343765545
23590187 135 18334569119280472864
23590187 39 18411136918067655516
4325135 7 17968373563441630796
5352402 22 17846504733319906084
59345606 37 18342176652891194292
6433294 58 18338517439413500502

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
9.85
2.88
1.11
1.41
1.3
0.02
5.91
-0.38
-0.27
-0.05
-0.18
-0.1
1.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.529

>  <PUBCHEM_SHAPE_VOLUME>
192.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
