10354902
  -OEChem-09042104533D

 34 36  0     0  0  0  0  0  0999 V2000
   -2.7659    0.9679   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    2.6864    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    0.4937    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.4679   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    0.7540    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -1.5008   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.9006    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.4836   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    1.9652    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.7165   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -2.9110   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -1.7093    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    1.9262    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    1.5017    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -3.6996   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -3.1025    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    0.6954   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431    1.9105   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    1.1580   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -1.4336   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.9322    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -3.3888   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -1.2959    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    2.8651    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -4.7822   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -3.7222    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1787   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511    1.5812   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    0.6668    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    2.5404    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    2.5402   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038    1.8493   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    0.5093   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    0.5096    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10354902

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
2
6
4
3
8
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.73
15 -0.15
16 -0.15
17 0.14
18 0.28
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.29
5 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
5 3 4 5 6 7 rings
6 4 5 8 9 10 13 rings
6 6 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
009E00D600000001

> <PUBCHEM_MMFF94_ENERGY>
48.2811

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18126825292717664248
10411042 1 17545884188685700290
10493431 412 18411419501066904713
10693767 8 17842549644045737879
10967382 1 18338517421910948996
1100329 8 18339360867773855552
11680986 33 18264501602180900795
116883 192 18124318473965578638
12553582 1 17473268046729296222
12730499 353 18264777563036703865
13052359 8 18336827588571993019
13140716 1 18410004468235278120
13380535 76 18412544288518890094
13583140 156 16805591582226220617
13836976 161 18333735693482446477
138480 1 17473825026662410275
14178342 30 18192692640105833296
14787075 74 18201995543395442781
14790565 3 18339089202334001000
14866123 147 18410008866572628114
15042514 8 18336548317082323362
16752209 62 18267577086501167826
16945 1 18338517426253415042
19427546 20 18046637965037335956
19591789 44 18122347874303405430
20510252 161 18198626733908642664
20602899 9 15554448513217983876
20645477 70 18046338635965964901
21041028 32 17684942683871953835
21197605 99 18337967783238175851
21267235 1 17905053899794217378
21501502 16 18191870235241146228
21524375 3 18260549987349696504
221490 88 17904770981776443475
22182313 1 18267891452311336863
2334 1 18266741474648430057
23402539 116 18343293803532988909
23557571 272 18127985298284427436
23558518 356 17972879447579834256
23559900 14 17689143518543404241
2748010 2 18339087097783227383
3060560 45 18337671893205981292
3091708 16 9196064016385565283
335352 9 18410573968678470622
33824 294 18265053540212344689
350125 39 18265902534492034809
352729 6 18411422825313238160
474229 33 18409167710412606385
5104073 3 18337382872810748992
54173680 148 18194119844299464738
5486654 2 18411985754066701389
69090 78 18410008831975057865
7364860 26 18050849914250841183
81228 2 17902503023625968857
8272917 22 18124880049877748061
9709674 26 18271529809866100670

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
7.27
3.93
0.6
0.21
3.19
0
-5.62
0.01
-2.43
0
0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.192

> <PUBCHEM_SHAPE_VOLUME>
204.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$