50465
  -OEChem-10191916283D

 20 20  0     0  0  0  0  0  0999 V2000
    0.2739   -2.8782    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    0.9420    0.0059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    2.7043   -0.0044 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -0.4801   -0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    1.2079    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -1.0158   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    1.1112   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -1.9039    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -0.8913    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -0.2009   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -1.2303   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    0.4477    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    1.4021   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    0.6335   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    0.1518    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    1.2400    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    1.2248   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -1.6516    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -2.8770    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    0.9216    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50465

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.39
11 0.18
12 0.18
13 0.5
14 0.34
15 0.66
18 0.4
19 0.4
2 -0.18
20 0.5
3 -0.19
4 -0.36
5 -0.65
6 -0.57
7 -0.62
8 -0.9
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
3 5 6 15 anion
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000C52100000001

> <PUBCHEM_MMFF94_ENERGY>
41.7284

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410857629134281490
10608611 8 18335417963626755997
10967382 1 18410573985504963462
10980938 120 18410011018028723138
11471102 20 18410288078037626949
12346645 6 18412262822358915422
13140716 1 18121772001062513528
13380535 76 18338517546750200994
13380536 305 18410859875613089478
13922767 16 18411416223943489417
14251717 144 18410571769085710375
14325111 11 18410574007095766533
14415576 193 18408888408393974533
14911166 2 18340497746128277172
15196674 1 18410855451849710403
15442244 35 17980764835768104065
15501101 241 18187647972665950701
15536298 74 18343865493961122022
16945 1 18338517555645791864
18186145 218 18271816717538441081
193761 8 17906453577916449998
200 152 18201993335976989925
20606313 2 18410573963824346724
20645477 70 18341047411563424023
20871998 22 17983016652630121030
21501502 16 18048874397109564222
21524375 3 18262798587359959610
221490 88 18336554897046320675
23402539 116 18272644679848592588
23402655 69 18341609296364825909
25 1 18409165523773112374
2748010 2 18337684108293768590
3060560 45 18341613698342372662
3071541 37 18334864904977554366
4990 188 17988373623683154908
5104073 3 18410293593028830427
53812653 166 18341327894412998296
58051976 378 18341611572570937767
7364860 26 18340769226120198671
8272917 22 18341337686848684407

> <PUBCHEM_SHAPE_MULTIPOLES>
277.59
7.36
2.46
0.58
6.84
0.87
0
-2.04
0.03
-1.35
0
-0.05
0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.336

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$