720922
  -OEChem-06192423163D

 19 19  0     0  0  0  0  0  0999 V2000
    4.4652    0.1348    0.1315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.1027   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.3798    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    0.5571   -0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -0.0734   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -0.1026   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -1.1225   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -0.1619    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -0.5052    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.8486    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.7023    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -1.0906   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.5010   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    1.5665   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -2.1795   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -0.9867    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082    1.7167    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    1.7578    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    0.5958    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
720922

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
28
42
39
23
25
34
5
22
3
15
36
40
33
18
14
41
27
8
37
24
17
32
26
12
30
31
29
2
35
20
10
7
9
6
11
13
38
19
21
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 -0.01
11 0.35
14 0.37
15 0.15
16 0.15
17 0.15
2 -0.28
3 -0.57
4 -0.73
5 0.48
6 -0.04
7 -0.15
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000B001A00000001

> <PUBCHEM_MMFF94_ENERGY>
6.9077

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10881395435556892918
11401426 45 10663822962472332702
12251169 10 18411423929420598025
12932764 1 17988632004530991702
15775835 57 17846779611184781819
20201158 50 12973598932714674417
20279233 1 17240758463072773135
20281407 28 16298380262551773928
20361792 2 15719393949224662079
20645464 45 17846787307934877471
20653085 51 11959726101131415143
20671657 53 12324237240002195510
20711985 327 16950287316662254246
20711985 344 14129876147051918447
21061003 4 17458339758262817820
22485316 2 15357692002623048856
23402539 116 18272362088839605701
369184 2 18343018878898264983
42627469 27 14908187468828240086

> <PUBCHEM_SHAPE_MULTIPOLES>
211.52
6.95
1.11
0.96
4.87
0.06
0.17
-0.72
-1.9
-0.32
-0.12
-0.13
0.02
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.031

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
