54687311
  -OEChem-05062422253D

 23 24  0     0  0  0  0  0  0999 V2000
    0.8241    2.6890   -0.0776 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -0.0264    2.3017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.0078   -0.6177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -2.4865   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.1139    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.1842    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -0.0470   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -0.0323   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.2683   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    1.1266   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -0.0347    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776   -0.0183   -1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -1.2393    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    0.0701    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.0229    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -0.0068   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -0.0090   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -0.0466    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -0.0172   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234   -2.1383    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    2.1060    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    0.0040   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -3.1964   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.14
10 0.25
11 -0.15
12 -0.15
13 -0.14
14 0.62
15 0.18
16 -0.15
17 0.18
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.37
22 0.15
23 0.45
3 -0.18
4 -0.53
5 -0.57
6 -0.54
7 -0.03
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0342764F00000001

> <PUBCHEM_MMFF94_ENERGY>
45.0336

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410573985541789324
10366900 7 17822003220818108381
11471102 20 18409444786904988612
11615757 297 18343582966770080415
11796584 16 16443058366495717778
12236239 1 17704069598932176943
124424 183 17821442465155229400
13140716 1 18266169725198465746
13538477 17 17346025779631048735
13965767 371 17056714424493252881
14115302 16 17560509720490184511
14251717 144 18411978061595294142
14386348 63 17748828505538596947
15219456 202 17894915156549143525
15309172 13 18410014351013320986
15375358 24 17821445738342360439
15653759 3 17095242535705857137
16945 1 18410582789834433957
1813 80 18057902268305587076
18175812 5 17531247296226767199
18186145 218 18343585174541604172
19049666 15 17678168300674806397
19422 9 17489590026023379623
200 152 18343576348478684951
20201158 50 18113898238727929194
20279233 1 17749111075869248075
204376 136 18337390543337300734
20600515 1 16153429424411964063
20645476 183 17917421060612070047
20645477 70 18263917761290481807
23175994 123 18259706679195672004
23402539 116 18272923930316853158
23526113 38 17895467025497413019
23557571 272 16950557736224385590
23559900 14 16588021269504935730
23598291 2 17845385361932223115
26918003 58 18040715861516801897
2748010 2 18123461679909201964
3268164 11 14908174219287090593
350125 39 17760653968102272320
474 4 17844234340952019136
568465 68 18113631091804264322
7495541 125 17095530633796529332
77492 1 17703789223430157749
8272917 22 18270684156422458095

> <PUBCHEM_SHAPE_MULTIPOLES>
338.74
8.24
1.69
1.38
0.85
0.46
-0.4
-0.43
-0.82
-1.56
0.03
2.08
-0.04
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.099

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$