100079
  -OEChem-04242400573D

 38 40  0     1  0  0  0  0  0999 V2000
   -5.5966   -0.1110   -0.3402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -1.8315   -0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    0.3313   -0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -1.1313    0.2225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1829   -0.1506   -0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6590   -2.5633   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -2.8360    0.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1798   -0.8724    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.5119   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    1.2886   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -2.9656    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.3874   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.1242    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    1.5619    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    2.3168   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -0.1507   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -0.8879    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    2.8785    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    3.6335   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -0.4010   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    3.9144    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.0581    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -0.2142   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -3.2931    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -2.7002   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -3.7815   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -3.7149    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -3.2641    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -2.0130    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -0.2086   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -1.5051    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    0.7989    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    2.1112   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.2216   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -1.0881    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    3.0989    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    4.4401   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    4.9398    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100079

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
9
30
14
33
32
17
27
34
23
26
13
31
22
28
5
29
10
2
1
25
20
24
18
12
7
11
15
3
19
8
16
21
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.18
21 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.14
5 0.2
7 0.28
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
6 10 14 15 18 19 21 rings
6 2 4 5 6 7 9 rings
6 8 12 13 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
000186EF00000004

> <PUBCHEM_MMFF94_ENERGY>
62.8755

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17327776253000173609
10366900 7 18187648050503044911
104564 63 18053956060432279382
11578080 2 17199359539626283418
11582403 64 15981711198384081248
116883 192 17836368146576741639
12156800 1 17252826522521743553
12173636 292 17475512158862680213
12293681 160 18193865793200973812
12730499 353 18264777747725507459
12788726 201 18048878485628669602
13132413 78 18271259239125954704
13134695 92 18412537695991991389
13140716 1 18049436238565732403
13149001 5 17836676341050993902
13294875 104 18198057178184938432
13583140 156 18338243781836086999
13681431 1 18412548699497873198
13911987 19 18191049930963426358
14713325 29 16603520337655686148
14866123 147 16606028795956546219
15230672 131 17685783824097091108
15420108 30 17843657067171596426
16945 1 18334582377317274198
18785283 64 18190467258161355097
18981168 100 17834678579620300421
21041028 32 18194397801787565879
21524375 3 17766281259590596823
21731228 192 17689988355357945161
22289505 5 18335976468336291341
2255824 54 18269272524825264399
23175994 123 18409459067555222895
23419403 2 17396366769322060718
23526113 38 17967251975280676115
23558518 356 17758685442904321018
23559900 14 18187928443311481727
238 59 18194672890132440799
25147074 1 17683821908430963358
283562 15 18194125105951491634
350125 39 17690288526490740846
474 4 18197770223141161889
495365 180 18267014141317246597
5895379 119 16055781788301986033
6438718 38 17484515638554527501
6442390 28 17473843091463617171
70251023 43 18127703625533999630
7164475 11 17906172854395921174
7364860 26 18340484568714808647
7471813 234 18060412504764974881
81228 2 17761493590900323346
84936 182 17984983949694402561
9981440 41 16120479551940516328

> <PUBCHEM_SHAPE_MULTIPOLES>
422.3
6.35
4.35
1.36
9.76
3.03
-0.3
-2.67
0.87
-4.57
-1.13
-0.09
0.29
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.912

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$