10197984
  -OEChem-05102410333D

 22 23  0     1  0  0  0  0  0999 V2000
    0.2805   -1.6170   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -0.2391    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.3008   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.1320    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    1.6824   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.0691    1.9115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.3961    0.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6513   -0.5081   -1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4750   -0.3922    0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1311   -0.1224    0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1819   -1.5676   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.3265    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    0.6778   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.4690   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.0617   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -1.2392    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -1.8988   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -2.2926    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -0.6384    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.8842    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    0.2265    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    0.6398   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10197984

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.43
11 0.28
12 0.72
13 0.66
14 0.1
15 0.1
16 0.1
19 0.36
2 -0.65
20 0.36
21 0.5
22 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 -0.19
8 0.05
9 -0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
009B9BE000000001

> <PUBCHEM_MMFF94_ENERGY>
29.4331

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.859

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411419501029702085
10353120 184 16343438257595254457
10857977 72 13912315806801595333
11031198 65 17775012271237132135
12423570 1 11581897875225733294
12932764 1 17275096207340362345
15219456 202 18337958874657773807
15775835 57 17561079202819869785
16945 1 18260828215320477934
18186145 218 17561086938177568656
19973954 147 18265055730461361165
20653085 51 18193288605203995620
20711985 327 14779270812634672263
21028194 46 18342176695403069361
21040471 1 17988067993509892158
23235685 24 18343297071976629560
276578 36 17989212542106731219
4369600 1 16200429152405023650
5084963 1 18059007397107163327
528862 383 18341610356942445862
528886 8 18413103978956091526
68250623 7 17825961591421846642
8030462 33 17346594119858058009
81228 2 17340382115089445719

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
4.73
1.34
1.15
2.18
0.19
0.28
-1.48
0.61
-0.4
-0.44
-0.11
0.06
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.507

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$