735853
  -OEChem-06192423173D

 19 19  0     0  0  0  0  0  0999 V2000
    4.7306    0.1507   -0.9740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    2.1132   -0.0362 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -0.0433   -0.2052 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.3833    0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -0.8073    0.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -0.6138    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    0.6791    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -1.7134    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.8721   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.5204   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.2277   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.1642    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -0.4366    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.5793    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.7265    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.7807    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -2.3763   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -1.5287    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -0.1040    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
735853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
6
8
3
7
2
5
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 -0.15
11 0.19
12 0.57
13 0.35
14 0.15
15 0.15
16 0.37
17 0.15
2 -0.19
3 -0.19
4 -0.57
5 -0.55
6 0.12
7 -0.15
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000B3A6D00000001

> <PUBCHEM_MMFF94_ENERGY>
28.8439

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342170098723900856
10751810 167 18335146401444925590
12032990 46 18266461091036966067
12186901 62 18411142411293683204
12932764 1 17459172092970605586
13024252 1 11025792102941622851
13380535 76 18411979143848308079
14144814 61 18409443674724762898
14325111 11 18410571752032214424
14993402 34 18186800292081991036
15536298 74 18269555099704259016
15669948 3 18410566323204601882
15775835 57 18187929430573581128
16945 1 18411410726638512619
18186145 218 17917991668180820016
1986462 14 18343305859870126958
200 152 16773795904683842614
20201158 50 18131071536854773838
20279233 1 17775287175378272454
20645477 70 16845300406630878246
20871998 184 18200877400009743415
23402539 116 18343009000399703031
23559900 14 18201436940428531290
2748010 2 17979626063738747675
474 4 16806741770705924788
6333449 129 18412822491010186903
69090 78 18131343133237944263
93112 12 18411701028010198494

> <PUBCHEM_SHAPE_MULTIPOLES>
244.01
7.39
1.58
0.71
6
0.19
-0.07
0.53
-1.39
-1.07
0.03
0.48
-0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.109

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
