5282108
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -3.5386    0.9802    0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    1.0643    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    0.0719    0.8982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5130    0.7157   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.7355   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -1.3803    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    2.5323    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    0.9617    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -1.7199   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    0.3835    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -2.4275    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.1629   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    0.1900   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -0.4735   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    0.1686    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.3825   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965    0.8972   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.8111   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -1.0213   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    3.2189   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    2.7287   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    2.7939    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    1.6125   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    1.2720    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -0.0541    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.7689   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    1.1069    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -2.2771    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -3.4403    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -2.3823    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537   -0.8680   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391    0.2696   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -1.2766   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -0.8873   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  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  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282108

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
5
17
12
6
8
16
20
10
3
13
19
4
14
9
11
7
1
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
12 -0.14
13 0.49
14 0.06
26 0.15
27 0.15
3 0.28
31 0.15
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0050993C00000005

>  <PUBCHEM_MMFF94_ENERGY>
28.0828

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17822280293247677256
11680611 10 12173894383269301292
12138202 97 18120108426884124958
12326174 3 18410849924042080242
12423570 1 14756157162916555738
12932764 1 18336267834680713013
13134695 92 16951102028992905308
14817 1 11423394010090429934
15775835 57 18187920741680668061
15852999 172 18337960111661226026
16945 1 18129677394691411520
18186145 218 18408890603364862303
20511035 2 17907858758161704288
20645477 70 18342729694708732383
20671657 53 16915685612853802308
21524375 3 18196079178173022464
21730867 7 18335128796057416247
21947302 44 18339652242644298068
22112679 90 17836942091767519674
230 275 17530683203885872133
23402539 116 18272364278719350136
25 1 18337405910255512748
2748010 2 17765452219560659112
3060560 45 18334564776593932391
4175511 335 18041272188789135567
549884 4 18340217301542738677
58051976 378 18198894989276852303
68419 9 14330363283509911794
7364860 26 18272367533950827395
7832392 63 18128828451751564225
81228 2 16239537389562524851

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.92
2.17
1.46
6.2
0.29
-0.38
-1.19
-1.09
-1.28
0.66
-0.35
0.47
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.118

>  <PUBCHEM_SHAPE_VOLUME>
166.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
