152226
  -OEChem-05052416553D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.3258   -0.8125    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    0.0568    0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    2.8929    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    0.7457   -0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    2.6497   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -1.9877   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -2.7408    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    1.8190   -0.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6644    0.5777    0.1687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6515    1.5835    0.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0095   -0.6666   -0.4180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1626    0.2707   -0.3456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6837   -1.9074    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -1.1495   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -1.3313    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.1326   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    0.4691    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    1.5878    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -0.6834   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.3349   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    3.0104    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    0.8434   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    3.4791    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -1.1055   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -2.0090   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856   -2.2526   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -1.3693    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -0.4853   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -2.8044   -0.0107 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 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
152226

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
18
20
12
9
10
21
11
7
8
23
14
22
17
16
15
1
3
24
13
5
19
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.34
12 0.56
13 0.66
14 0.28
2 -0.56
21 0.4
22 0.4
23 0.4
29 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000252A200000002

> <PUBCHEM_MMFF94_ENERGY>
31.0713

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.032

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266740370847129255
13140716 1 17979346783400518368
13380535 76 17693370449067445296
13380536 305 18122348140275009596
14251717 144 18338794649650722911
15442244 35 18341336587658959441
15757776 16 18340202002869321399
161256 15 18412260666211817573
16945 1 18341039813301878124
193761 8 18338795602663990149
20201158 50 18261955257989522531
20588541 1 18263365956803028022
20645477 70 18341043112596741879
20871998 184 17914044296593201135
20871998 22 18272095933067409943
21501502 16 18337677399348890077
2334 1 18339359660834680612
23552423 10 18190185589815995164
23557571 272 17913490138849375638
23559900 14 17693368946509880462
257057 1 18192981634842414947
2748010 2 18269262466043518564
3071541 250 18412833464446062486
3312278 4 18049443643363890990
33824 294 18193272121151311419
54173680 148 17907016175308234062
7364860 26 18342737467823993223
81228 2 17621024366165172275
8199 65 18336827601430689939

> <PUBCHEM_SHAPE_MULTIPOLES>
267.61
5.08
3.13
0.69
5.6
0.53
-0.01
-2.5
0.15
-1.62
-0.45
-0.05
-0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.187

> <PUBCHEM_SHAPE_VOLUME>
154.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$