91705
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.4046    2.5829   -0.0706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    2.3958    0.2833 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859   -2.9598    0.1416 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2137   -0.1607    2.0664 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.1327   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.1235   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    1.0428   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.3705   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.1441    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -0.0945   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    0.9807    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -1.4328    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -0.2570    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.1354    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -0.0854   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -0.1058   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -2.2918   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -0.1667    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.0780   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -0.3095    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.0624   -2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -0.0985   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  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
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  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>
91705

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 0.18
13 -0.15
14 0.18
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 -0.15
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>
0001663900000001

> <PUBCHEM_MMFF94_ENERGY>
44.6338

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17894909624662954035
11132069 177 18341894052301048081
12236239 1 17748831816995227470
12500047 106 18340771429432874055
12553582 1 18193286406075745099
13083527 12 17767949193197512591
13140716 1 18411980299415992209
13214271 11 18130497600200903556
13296908 3 17846787316424799622
13538477 17 18187650176031678524
13583140 156 17916565606174494002
13878862 14 16536240581223967209
14178342 30 18409444769540847426
15219456 202 17489587857412658294
15375358 24 17846489301465773968
15375462 189 17895202137578962873
15669948 3 18334303067014441847
15842332 3 17749398082605489598
16752209 62 18408603682275096951
16945 1 18411144640861750991
18175812 5 17703792513596815196
18186145 218 17631742560084076104
19049666 15 17630619924563433518
19422 9 17822013124770275258
200 152 16732974349432928610
20279233 1 17775284945699272294
20510252 161 18271815643764988379
20600515 1 18411973637885007032
20715346 28 17632300089899572238
21065201 7 18341900675393839134
21452121 199 17907293609153131911
21639500 275 15864927563314103318
21650355 55 18337378418222540313
22112679 90 17967814942155419140
22943178 12 17846505820031300830
23184049 29 18266178525138178885
232386 152 18261390091489981058
23366157 5 17754176702085208653
23402539 116 18270953553428867085
23419403 2 17830979745168839829
23526113 38 17057822702281025086
23557571 272 18201727244871740868
23559900 14 18271532979594124278
23598291 2 17749398074163365246
2748010 2 18059308581836677231
474 4 16952552418359472876
495365 180 17202190812042776150
573450 72 18260542320922757042
5902787 121 18265335186523601467
6049 1 17703805729200505282
633830 44 13901637401902787912
7097593 13 17971177150256055818
7364860 26 17839471329273066565
7615 1 17822010942868574492
77492 1 17676492752254483190
81228 2 18270413702015356729
88987 49 18410580560788612076
90316 7 18187920630112349212

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
7.41
2.41
1.35
2.98
0.07
0.03
-0.89
1.86
-4.11
0.18
2.15
-0.08
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.948

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$