53257379
  -OEChem-05122408223D

 31 32  0     1  0  0  0  0  0999 V2000
    0.2875    0.6230    1.5203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    1.4087    2.5950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    0.7539    0.7798 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.4925   -1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -2.2223    1.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    3.4200   -1.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393    0.4923    1.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -0.7133   -1.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5018   -1.6948   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -0.3257   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.1843   -2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.1272    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    0.2013   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -3.0625   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    0.2942    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -0.6023   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.6373    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.2594   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    1.0961   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    0.3604    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -1.7287    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    2.3775   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224    0.7631    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.3689   -3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -2.1271   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.4146   -3.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -3.6307   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -3.6322    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -3.0083    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.0895   -2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -0.4847   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 21  3  0  0  0  0
  6 22  3  0  0  0  0
  7 23  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53257379

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.14
12 0.06
13 0.08
14 0.14
15 0.18
16 -0.15
17 0.18
18 -0.15
19 0.13
2 -0.18
20 0.18
21 0.49
22 0.49
23 0.49
3 -0.18
30 0.15
31 0.15
4 -0.36
5 -0.56
6 -0.56
7 -0.56
8 0.56
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 4 8 9 12 13 rings
6 10 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
032CA4A300000001

> <PUBCHEM_MMFF94_ENERGY>
72.6046

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18342469118240978432
10863032 1 18261957336632445818
11725454 13 18200580402609242421
12236239 1 16732707168223235151
12403259 415 18268717116681648524
12553582 1 14634863167783077610
12596599 1 16587738742102995282
12596602 18 16950289528565656072
12633257 1 18334581256484011817
12788726 201 17532391926465116187
12892183 10 17749105539508574224
12969540 114 17346874538246544292
13140716 1 18116730680130057097
13464514 151 17841719503965412557
13583140 156 18341599439441197074
13965767 371 16592529108096541197
14178342 30 17967819322895791606
15295992 7 18131631183920075714
15375462 189 16226046725486674108
16945 1 18186522094487158511
17349148 13 17967530207821095295
18186145 218 17846210025665254180
18219364 16 17703792547850967442
20600515 1 18193015900650587151
20645477 56 18271804657465569728
21033648 29 18271512131433057480
23419403 2 17771937976306457894
23493267 7 18335697187755708648
23526113 38 17986965058819711126
23559900 14 18264790778097400694
238 59 17416379005691400292
25 1 17703788085495991412
350125 39 16915089870825108086
474 4 16630813209379247562
5265222 85 18336558218037287654
77492 1 16805332114413807222
81228 2 17981593077045537687
84936 182 17763738793728780797

> <PUBCHEM_SHAPE_MULTIPOLES>
458.13
8.35
2.57
2.02
4.97
0.05
0.09
-3.88
-2.62
-1.74
0.28
-0.31
-0.21
2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.704

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$