11830590
  -OEChem-10271509093D

 33 33  0     0  0  0  0  0  0999 V2000
   -1.0958   -0.8193   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.5178    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -1.4397   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -0.3776   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1412    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -2.4725   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    0.7033   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.1507    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.5365    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    0.7037   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.1151    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    2.1786    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.4341    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.6742   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    1.5394    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -2.6618    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -2.8999    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.4795    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -3.2231   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -2.9881   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -2.0016   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.6317   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.3920    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    0.8203   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922    0.2500   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -0.0690    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -1.1695   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    2.5950   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    2.7583   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.3231    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    0.3273    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.5320   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    2.2940    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11830590

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
23 0.15
24 0.15
3 0.42
31 0.15
32 0.15
33 0.15
4 -0.14
7 0.06
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 5 6 hydrophobe
3 7 11 12 hydrophobe
6 4 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B4853E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.6476

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18198348346939856817
10618630 7 8574444122701467056
12138202 97 17559957791375410974
12162725 195 18260266335035764625
12251169 10 17967529107755143976
12423570 1 13996184694427616534
12491281 212 18335979891240654864
13299463 15 13326865421765231448
13380535 76 18409731789394034183
13538477 17 18043248152954885058
13571099 52 18335138635885598053
14648413 74 17982458083769805103
15490181 8 18408895035301860223
15775835 57 18410574032538867000
15906896 17 18193274328295321366
16945 1 17972047091228177122
18186145 218 17988934348506094645
20361792 2 7925632163620892033
20645477 56 17986674977255910480
21028194 46 18413393141607783482
21069387 34 13190628299496489291
21524375 3 18410855485903253326
21731516 1 8286196098281235897
230 275 18341896246918280709
23184049 59 18261661593953355730
23402539 116 18200864192673656197
23419403 2 16108610890653247699
23557571 272 17199668811968722248
2748010 2 18269858525889444238
305870 269 18261668169163242019
57812782 119 17095238125191149489
6333272 397 18260831518366554491
7364860 26 18057323873064466279
7832392 63 17834115243357459085
81228 2 17624977531405996702
83771 10 9871751307949916229
94968 8 10087341340395836453

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.54
2.34
1.14
2.88
0.62
-0.02
-3.35
0.74
-0.07
-0.4
-0.37
0.32
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.742

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
