85167039
  -OEChem-09042102163D

 33 34  0     1  0  0  0  0  0999 V2000
    3.6838    0.2822   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -0.8503   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    0.5223    0.6267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2071   -0.9938    0.9282 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3080    0.7687   -0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4523   -1.8701    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.4103    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.9310    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -1.6117   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -0.1312   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.2335    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.1355   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    2.2311   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -0.0383   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    1.0723    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -1.1064    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    0.4602   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -2.9292    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -1.6754    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -2.2184    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -1.7204   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    1.9591    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -1.9332   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -2.1632   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    2.3229    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    1.0065    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.9264    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    2.5922   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    2.8826   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    2.3452   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    1.9851   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    1.2501    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328    0.7738    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85167039

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
9
11
22
20
23
13
15
10
5
12
14
21
17
7
6
3
19
18
2
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.12
12 0.45
14 0.49
15 0.06
2 -0.57
22 0.15
3 0.14
5 0.06
7 0.14
8 -0.29
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_CONFORMER_ID>
05138BBF00000001

> <PUBCHEM_MMFF94_ENERGY>
38.0364

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.463

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17458355116896991414
11471102 20 18260830358730639759
12326174 3 16733533936442606466
12423570 1 17182783164918334714
12932764 1 18060415846344294937
13380536 305 18260551125426190195
14128692 85 18271243815882167851
14817 1 16613883208776769664
14943859 89 15864354683312001108
15557651 10 16009026237108875870
15775835 57 18334863792243343207
16945 1 18336560364486525090
18186145 218 18334577949284983437
20233049 118 17988079980964218457
20820808 20 18187651305639661010
22112679 90 17976821986912559578
22802520 49 18263937694386046633
231179 274 16660634168116563357
23402539 116 18340483379283304422
23402655 69 18337390444437060693
23552423 10 18409162229791763011
23559900 14 18341900740556787804
25 1 18040160616845433702
2748010 2 17974304414527820168
296302 2 17703790349065095256
3060560 45 17968086547344860487
353137 74 18334862679614912617
528886 8 18186804698903033330
7364860 26 17774708878878864433
74978 22 17704064101970117585
7832392 63 18119250567075160749
8030462 33 18340474639172445903
81228 2 15153292499294154315

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.41
1.92
1.21
4.27
0.08
-0.38
0.3
1.84
-0.93
0
-0.29
0.23
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.239

> <PUBCHEM_SHAPE_VOLUME>
169.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$