10231
 OpenBabel05082101303D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.6995   -0.8471   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -2.6508    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    2.2731   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.8218   -0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.0221    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -0.4534   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.4834    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    1.0303   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.8172   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.2995    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    0.2094    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -2.2400    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.8710   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877    3.1598    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    2.1649    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -1.6093   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -2.1266    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    0.2395    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    1.1669    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -2.4254    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -2.8460   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -1.0590    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    4.0797    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    3.4103    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    2.7215    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    2.0495    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    3.2141   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    1.5566   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -2.3765   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.4654   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10231

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.28
12 0.56
13 -0.29
14 0.28
15 0.28
16 -0.3
17 0.15
2 -0.36
22 0.15
29 0.15
3 -0.36
30 0.15
4 -0.36
5 -0.14
6 0.08
7 0.08
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 6 7 12 rings
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000027F70000000A

>  <PUBCHEM_MMFF94_ENERGY>
63.8414

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.684

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337676445876595970
11206711 2 18188781526093835998
11578080 2 17701794688448560137
12423570 1 11276816714521036669
13083527 12 18192120824765101266
13140716 1 18335993072231887010
13380535 76 18118963835047598874
13544592 271 18048034365519513224
14178342 30 18122333580583471642
14181834 199 18041831917522320782
14251717 144 18337946925932344191
14617773 55 18200887192413599209
16945 1 18336272253616732026
193761 8 18337393716827729944
20588541 1 18118122704294085805
20645477 70 18411696613005923295
20871998 184 17908425745199488071
21501502 16 18337399223107620248
22112679 90 18131078129914169475
2334 1 18048608302120895514
23388829 49 18410292488715793234
23402539 116 18127971021491486028
23419403 2 17036625350399715465
23598291 2 18130793386625914055
25 1 18118680161200483647
2748010 2 18047209710566807762
589210 1 18338234838907055248
63268167 104 18338234989673528487
7364860 26 18412829092411883090
7832392 63 17978794510561734400
81228 2 17976808797215809931

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
4.74
3.31
0.82
2.16
1.26
0.05
-1.37
0.7
-1.4
-0.43
0.28
0.01
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
652.309

>  <PUBCHEM_SHAPE_VOLUME>
171.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
