63105
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1910   -2.5523   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    2.8776   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -2.2057   -0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    0.7354    0.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.1627   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    0.0168   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -0.9615   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4403   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.0521   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -0.0553    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -0.8100    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    1.5917    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.4665    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -0.1929   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.1962    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.2650    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.0024   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -0.0033    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    2.5879    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -0.2464   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -0.2525    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -0.3747    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
7 0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F68100000001

> <PUBCHEM_MMFF94_ENERGY>
48.6505

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411140242234978123
104564 63 18340493244375251372
10967382 1 18410856581478700870
11471102 20 18409445881931699519
12236239 1 17703793634820480625
13140716 1 18122621915029356624
13296908 3 18260829263266189219
13862211 1 18410851062825741506
14251717 144 18411696595266598727
14576447 43 18129084788010190271
14790565 3 18338531844902811232
14993402 34 18343581875584636820
15219456 202 18040714753636811295
15309172 13 18410015472010224339
15848702 151 17703519787610963518
16945 1 18410856594527211012
18186145 218 18343303686221036279
193761 8 17906452126022370596
19422 9 17846780689374787839
200 152 18272363188092685903
20201158 50 18186801378877508859
20279233 1 17749108902478568339
204376 136 18264771128853583672
20645477 70 18337663127241442919
21501502 16 18194403295140726512
21639500 275 18339634667733217765
23175994 123 18187650206102055725
2334 1 17762055845628146764
23402539 116 18272365395378997388
23419403 2 16095927053411721450
23493267 7 17385995165778006392
23557571 272 16950278503178574237
23558518 356 18043541503669481448
23559900 14 16950277361266042210
25 1 18334850623973879263
2748010 2 18194113028555728716
34934 24 18338229462071847554
474 4 17772456044178943472
63268167 104 18342453768185936169
77492 1 17703792535245549319
81228 2 18046067055734346993
8272917 22 18341901736604013711

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
7.05
2.38
0.98
0.15
0.19
0
-0.8
0
1.62
0
-0.98
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.492

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$