55127
  -OEChem-03232317523D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.1011    3.0748   -0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -3.1674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    1.8028    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -2.3076   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -1.3318    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.4573    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.5589   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    0.7711    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -0.4945    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547    1.3822   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -1.4468   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    1.8938    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -0.7263    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.7814   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -0.6087   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6921    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    0.4041    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    2.9097    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    2.5521    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    0.2915    0.0004 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 15  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55127

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.18
12 0.18
13 -0.15
14 0.18
15 0.18
16 0.18
17 -0.15
18 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
5 6 7 8 9 10 rings
6 7 9 11 12 15 16 rings
6 8 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000D75700000001

> <PUBCHEM_MMFF94_ENERGY>
39.6194

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411697707694848320
10616163 171 18339927146432270398
10967382 1 18338516459880498694
1100329 8 16608573061440826715
11132069 177 18412539907715876608
11578080 2 17058633282620905923
12173636 292 18338513041340161333
12403259 226 18411132498567543268
12553582 1 17906173206319631683
13140716 1 18338806611234544545
13583140 156 13901925392049929271
14178342 30 18265880527548803506
14790565 3 18196099832982647961
15196674 1 18410575071799328005
15309172 13 18339370643335108057
15375462 6 18339081596299321422
15442244 35 18338516327184983458
15536298 74 18413670210301443752
16945 1 18410855430237464038
17492 89 18410292501696472226
17804303 29 18339929216674682542
18186145 218 17895188874693656862
19591789 44 18265897947413981219
200 152 18059848481117027213
20510252 161 18342740710846113945
21029758 11 18341888658428629741
21267235 1 18338243750958731238
21501502 16 18412263938849971660
221490 88 18409174298623595042
2334 1 18266741470353456262
23366157 5 18113618998046686044
23402539 116 18271517680720188199
23463225 33 18410012152127014116
23557571 272 18272380814258933604
23559900 14 18342171125500470914
238 59 16454286359953206421
2748010 2 18268147732845780708
335352 9 18266740168978379004
34934 24 18267297818963515478
350125 39 18193562168339523272
474 4 17169556422668652076
5104073 3 18411136917925023712
69090 78 18411133619680244325
7364860 26 18413670232108693594
7832392 63 18410854386761020628
8809292 202 18335987475736142330
9709674 26 18412548725426335462

> <PUBCHEM_SHAPE_MULTIPOLES>
373.91
7.48
3.26
0.62
0.79
0.31
0
0.79
0
-0.88
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.89

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$