6321301
  -OEChem-04252411273D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.7817   -0.7542   -2.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    1.6444   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121   -0.8007    0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    0.1204   -0.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.0440    0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5082    0.1074   -1.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4158    0.9562    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509   -0.1160    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.1331   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    2.4125    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.5311    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    0.1129   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    0.8762   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.3558    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    0.6546   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -1.5775    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -0.5722    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -1.0596    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    1.1164   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    0.7883    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.7915    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -0.5277   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.6046    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    3.0663    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    2.6680    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    2.6574    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -1.7961    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -2.2782    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -1.6381    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082    1.1323   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1180   -0.0262    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060   -0.5843   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    1.8308   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -2.1546    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.6135   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -2.5389    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    2.4199   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -1.7017    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6321301

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.53
22 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.42
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 8 11 12 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0060749500000002

> <PUBCHEM_MMFF94_ENERGY>
34.7352

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18411420622712466289
10498660 4 15266792005259297347
10906281 52 18059311885447307841
11132069 177 17060339626083224469
11370993 70 18113615686173668787
12236239 1 18201716254013383702
12251169 10 18409445873647992790
12507560 40 17844808092610662406
12916748 109 13901911124273969279
13538477 17 18130219462556109534
13675066 3 18131344168899887034
14341114 328 18342468053394875611
14787075 74 18050012387001133483
14911166 2 12685096977422795887
14943859 89 11600004349396710751
15207287 21 15719109175533538315
15342168 16 17970071256439058636
15375358 24 14996290248829859420
15375462 478 18341331115179566813
15848700 24 15574713612050823047
16945 1 17489583467724077340
17834072 14 17313110786461729121
18186145 218 12613039430872328871
19050596 39 18410296895473513035
19141452 34 17530685425017298163
19862831 5 11386373633755430602
200 152 18407755928618300843
20279233 1 16008754602081672912
20559304 39 18272090474680609840
20645477 56 16917061170883155904
20645477 70 18260827068744038543
22112679 90 17631153355022007060
22854114 59 18114183059753097796
23048698 100 18409169909119422296
23402539 116 18343294847959049981
23557571 272 17916314848292298105
23559900 14 18259985989418882880
26918003 58 18261109669080893035
2748010 2 17272868501823982453
276578 36 16845296020725743134
296302 2 17894638084019360813
3286 77 18040997324051605120
5104073 3 18260269672029915857
5374978 207 18413389825998662673
69090 78 17821446880888200387

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
8.99
1.71
1.2
2.66
0.5
0.33
-1.06
-1.71
-0.26
-0.49
0.33
-0.1
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.287

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$