109183
 OpenBabel05082101313D

 46 45  0  0  1  0  0  0  0  0999 V2000
    3.8470    0.3868    1.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -0.8312   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.3335    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0846   -0.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0190    0.8541   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    1.0703    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    1.6712   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    1.9373    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -0.5404    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    0.7237    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    1.3727   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.4436   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -1.5904    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977   -2.7382   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -0.2465    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -2.0439   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    1.0499    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -0.6054    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.6151   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    0.1512   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573    1.8111   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    1.7268    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.1048    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    1.0197   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    2.6240   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    2.7129    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119    2.3563   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -1.4648    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.3887    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    1.0438    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    1.2123   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.7329   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    2.1717   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245   -0.0963   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -0.8179   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652   -1.2306    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   -1.9582    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854   -2.4095   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -3.1431   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805   -3.5470    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -0.9584    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -0.7552    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    0.5216    3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997   -2.8858   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -1.9804   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -2.2201   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  6  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  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 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  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 14  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
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109183

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
15 0.28
16 0.28
2 -0.56
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001AA7F00000003

>  <PUBCHEM_MMFF94_ENERGY>
20.1795

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.336

>  <PUBCHEM_SHAPE_FINGERPRINT>
10753850 27 18189330329543504331
10912923 1 18041002829836279321
11159736 12 17967527987101086625
12596602 18 16128376004244264003
13167823 11 18334582334499379133
13237642 15 17846774122380185953
13675066 3 18059006190284955660
14123255 352 9367354713101246179
1420 369 18335985350297153311
14251732 16 18338797922384212368
14251740 57 18413111675579781724
14251752 14 17603857902708181533
14251764 75 15838429410521136864
15188451 53 18335688456176710795
15348495 7 17988922254136626569
15880784 105 18271814527120918875
17834072 32 9223239542115796767
17834072 33 18187096039620421244
17844677 252 16917067733103067865
17857418 61 17676480644710053473
18222031 100 18040435481772764420
18785283 64 17701243974414191433
200 152 16950280702782259829
20281389 69 10087649187056962871
20621476 21 18200327523630952934
20621476 91 18058721541875915767
21728266 224 18187633705233012313
22289505 5 12179851606536662134
22646028 1 17458063737778658121
23402539 116 16805605828733013949
23402655 69 9151176437186357117
23557571 272 18126850395609804525
23596394 208 13334731302180764872
2838139 119 8718285490007327227
312425 54 18131356267659366523
351380 3 17749117664454471401
49783359 22 18202283585229021015
5104073 3 17846216609644287211
573450 72 18187643575041880793
59682541 52 14202214142842002979
8863177 126 18202285779815527702
960060 61 15502376720721552022

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
14.81
2.31
1.46
6.99
1.06
0.75
9.33
1.91
3.17
-0.68
-2.6
0.13
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
573.572

>  <PUBCHEM_SHAPE_VOLUME>
204.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
