107381
 OpenBabel05082101313D

 33 34  0  0  1  0  0  0  0  0999 V2000
    1.2786   -1.3715   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9340   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -0.7998    0.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2483    0.3493    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    1.3977    0.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9935   -0.4306   -1.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9246   -0.3988    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.9351    1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    2.7144    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -0.6458   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    0.0961    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.5318   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    0.4604    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.1673   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.3288   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.0814    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.8168    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.6151    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6801   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -2.3450    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.6103    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -2.7717    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    2.5809    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.1437    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    3.4388   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.5189    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -1.6660   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.0670   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.2136    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -0.9359   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.8479    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -0.2750   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    0.6116   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6 10  1  0  0  0  0
  6 19  1  6  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107381

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
14
2
13
11
10
6
5
7
12
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.56
29 0.15
3 0.42
30 0.15
31 0.15
32 0.15
33 0.15
5 0.28
6 0.56
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 4 5 6 rings
6 7 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A37500000009

>  <PUBCHEM_MMFF94_ENERGY>
51.4674

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18337684009387987168
11031198 65 17894907387106363823
12326174 3 18263628619833700802
12423570 1 16618182865971354346
12654903 92 17775288231344160789
12932764 1 18187636995257101551
14128692 85 16630528427314687646
14817 1 11390936637202020794
15557651 10 17967538990374697730
15775835 57 18041826428480139773
16945 1 18342749489484856114
18186145 218 18041576770921754038
20645476 183 17989201517627250959
21524375 3 17906714148939587384
21947302 44 18267869560925994808
22112679 90 17982166717093002506
22344851 262 17703803482959080782
230 275 17749373889023101701
23402539 116 18200036127706568670
23493267 7 15285359487955402797
23552423 10 17560791156749080783
25 1 18335149678056495086
2748010 2 18119819259256951320
296302 2 12103843432211296375
3060560 45 18271793602051068703
3250762 1 17904779008806751154
3286 77 18335431217468498559
5084963 1 17968385665873097419
528886 8 18202007603146463454
549884 4 18411699889506527813
63268167 104 18343024414589233937
7364860 26 16199570498216494354
74978 22 18272647969830347655
7832392 63 18059861610574088473
9981440 41 17338698792978692912

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.68
1.8
1.64
1.7
0.99
-0.14
0.18
1.72
-1.12
-0.55
0.12
-0.49
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
619.376

>  <PUBCHEM_SHAPE_VOLUME>
167.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
