11208735
  -OEChem-05072417303D

 36 38  0     0  0  0  0  0  0999 V2000
    1.9030   -0.0582   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -2.3530    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    2.4197    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -0.0358    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062    0.0203   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.0350   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.0113   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.0081    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -0.0227    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -0.0282   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.2077   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -1.2078   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -0.0501   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    0.0212    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -1.1855    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.2302    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -0.0194   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.0336    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.0306    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    0.0102   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -3.5630    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    3.6047   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    2.1091   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -2.1283   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -0.0557   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.0368    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -0.0352   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    0.0511    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0539    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    0.0416    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -3.6587    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -3.6652   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -4.3911    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    3.6807   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    3.6877    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    4.4555    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11208735

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
4
5
1
3
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.08
11 -0.15
12 -0.15
13 -0.07
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.45
4 -0.57
5 -0.53
6 -0.01
7 0.03
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 1 6 8 9 10 13 rings
6 7 11 12 15 16 18 rings
6 8 10 14 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00AB081F00000002

> <PUBCHEM_MMFF94_ENERGY>
84.4061

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18342443821616887066
10366900 7 18059562590845461679
10595046 47 18261677068963155364
10912923 1 17894345588536422408
11056379 131 18410294731068802735
11315181 36 18186519934166055364
11545043 162 18273215305087887298
11796584 16 18270402677393853846
12107183 9 17829600661324178818
12236239 1 17675924296242587631
12403259 415 17632572769168421672
12788726 201 18117011072390244583
13583140 156 17988917868911823822
13675066 3 17846219981489032766
13760787 5 16008751307989410926
13965767 371 17320990733101599541
14178342 30 18408043992064638567
14294032 229 18263358098168846621
15099037 37 18343020038455253527
17349148 13 17022899085993342898
17844677 252 18412548742848661424
19489759 90 18413669101851728333
200 152 16660356004454233591
20645477 56 18342178817760784193
20645477 70 14851873756039816970
20775438 99 16173685005551069875
21033648 144 15051150377540490168
21033648 29 17417798535479730768
21033650 10 18191330220270478892
21065201 7 18341897372421433734
21426921 1 18410293623140943423
21792961 116 17632022970953279020
23175994 123 17060622213229813281
23402539 116 18259983790580308662
23536379 177 18409168780138972938
23557571 272 18273219681301047685
23559900 14 18200039421946543494
573450 72 18259981569791994539
602551 16 18340204201856062842
7495541 125 18130509759722518232
77492 1 17676210173597700079
7808743 9 18337674088156581841
7970288 3 17976821209735806971
9849439 229 17762899862621821321

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
11.59
2.52
1.32
9.14
0.13
0.06
-0.05
0.42
-6.8
0.08
1.52
-0.02
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.001

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$