50989233
  -OEChem-06192423243D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.0510    0.5476   -1.2688 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -2.4445   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.4250   -2.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    1.2129   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.0970    0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -0.9082    0.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2612   -1.5094    1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -0.3669    2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    0.3254    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.3531    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.6412   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -1.1501   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.9701    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436    1.5553   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -0.6239   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    1.4962    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.6992   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -3.1867   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    2.5731    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -1.6612   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -2.3309    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.9002    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    0.3153    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -0.7146    3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    1.3929    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -0.1305    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    1.6177    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    2.1033   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480    2.2872   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.1877   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    2.5304    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -2.7628   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -3.3017   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -4.1925   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    3.2545   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    2.7165    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    2.8152    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50989233

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
22
14
18
26
27
32
17
25
20
13
19
31
30
10
24
9
8
29
6
16
23
28
15
11
7
5
12
1
2
21
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.14
11 0.57
12 0.08
13 -0.15
14 0.35
15 -0.15
16 -0.15
17 0.08
18 0.28
19 0.28
2 -0.36
27 0.15
3 -0.57
30 0.15
31 0.15
4 -0.36
5 -0.66
6 0.44
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 5 6 7 8 9 rings
6 10 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
030A08B100000004

> <PUBCHEM_MMFF94_ENERGY>
67.1718

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 17131570344084526904
11725454 13 17969480723593361820
121448 382 17701527631623878542
12236239 1 17132114598019005879
12553582 1 17695930842429639286
12633257 1 16370996451599779556
12730499 353 18411419518673781999
12788726 201 16486978375937333259
13009979 54 16700336300219179935
13544592 271 18260546753176304885
13583140 156 17605539158613183296
13764800 53 17312829255851189369
15219456 202 18260554415545218778
15309172 13 18198638807262132752
15375358 24 18260546735948923869
15842332 3 17131002953203791923
16945 1 18271255919469286162
173720 79 14996001043571262777
17980427 23 17386564820306973548
1813 80 17126792833446037558
18186145 218 17824266999364108509
18219364 16 18339934825770193488
18915476 22 18339933640137829266
19049666 15 17970360229832211547
20645477 70 18339640049464357318
21524375 3 17241033289851326179
21639500 275 18272653437244561650
21947302 44 18261947445032301091
22112679 90 16558192579488650050
22182313 1 17968394376589006979
23175994 123 17906475232862507862
23402539 116 17459462433029087547
23419403 2 18118430378476493051
23493267 7 17894911854136297568
23526113 38 17972884648432087618
23557571 272 17532111490833392207
23559900 14 17386295285624545214
23598291 2 17273991141766030183
25 1 18410568466139867204
27216 239 18042404814435552032
2748010 2 18115326500058762922
427121 178 17095800993593134665
6049 1 17898037696452302803
633830 44 17630918012895911024
7615 1 17202487693014508283
77492 1 17059782104752408339
81228 2 17168729516962497843
88987 49 16588320374974145755

> <PUBCHEM_SHAPE_MULTIPOLES>
370.29
7.65
2.5
1.78
1.27
1.18
0.71
-4.89
-2.49
-3.15
-0.64
2.02
0.43
1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.237

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
