92918
  -OEChem-09232116183D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.4762   -0.4949    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    2.2933   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    1.3235    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -3.1466    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    2.6436    0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.4463    0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.1908    0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504   -0.2580   -0.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    0.9270   -0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9945    0.3902   -0.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8833    0.6779    0.4760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6835   -0.8227    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4250   -2.0882   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.4888    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -1.1613   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -0.0273   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -2.5424   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.3592   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.1745   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    1.5124    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -1.0098    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -1.9850   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -2.3588   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    2.5854   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    1.4475    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -1.6196   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -3.9440   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -3.2563   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -2.8947    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -2.5648   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -1.1763   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    0.5015   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92918

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 -0.04
15 0.84
16 -0.12
17 0.49
18 0.14
2 -0.68
25 0.4
26 0.4
27 0.15
28 0.4
3 -0.68
32 0.4
33 0.4
4 -0.68
5 -0.57
6 -0.47
7 -0.66
8 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
6 6 7 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00016AF600000001

> <PUBCHEM_MMFF94_ENERGY>
53.7829

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.964

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410569612885689616
10616163 171 18340490057567514254
10967382 1 18340206280477399970
11132069 177 18411978096297748586
12500047 106 18409444774020028279
12553582 1 17910690769381638198
12969540 114 17896578645424084477
13140716 1 18340199820931067704
13380535 21 18410860979335216989
14115302 16 18335713718852755012
14178342 30 18342729741372935760
15219456 202 18410853308386736265
15375462 6 18194399124310432500
16945 1 18336814338666463033
17834074 16 18411420634938095407
19107657 46 18412826889072691278
200 152 17846211163630906645
20201158 50 18410855438859118642
21501502 16 18337106873062420721
221490 88 18267308818833735506
22721475 48 18409451400975237264
22802520 49 18335700585106325817
2334 1 17978506769180246498
23402539 116 17385719206008366980
23559900 14 18269545194971494049
2748010 2 18049715518777289825
2871803 45 18193830664130910823
3312278 4 18342742914063927898
34934 24 18341045229614366970
69090 78 18409443653402829047
74978 22 18341895194851740377
81228 2 18114740568378490217
8809292 202 18408324405999687218
93112 12 18411979182639611661
9709674 26 18413109476240593159

> <PUBCHEM_SHAPE_MULTIPOLES>
326.14
6.28
2.83
0.85
2.4
0.99
0.06
0.96
0.55
-0.51
0.06
-0.32
-0.13
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.857

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$