2811495
  -OEChem-09192612163D

 40 41  0     0  0  0  0  0  0999 V2000
    5.3223   -1.4185    1.1299 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.0071   -0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -0.1490    0.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -0.9991   -0.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.1835    0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.7377   -0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.1861   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    1.0978    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -1.3494    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    1.1253   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    0.0607   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -0.2157    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    0.1946   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.2663   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.8994   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    1.2162    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321   -0.3035    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.8390   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451   -0.1934    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.0739   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -2.1041   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    0.9756    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    2.0675    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -1.5484    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -2.2099   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    1.3305   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    1.9257    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    1.3090   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -0.2740   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    1.4139   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -1.7576   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    2.1202    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -1.3568    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    0.2280    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    1.7145   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894   -0.0565   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.9632    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7557    0.8519    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8195   -0.7445   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9172   -0.6081    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  2  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2811495

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.38
10 0.3
11 0.72
12 0.5
13 -0.14
14 0.14
15 0.16
16 0.16
18 0.3
2 -0.84
3 -0.66
30 0.37
31 0.15
32 0.15
4 -0.62
5 -0.62
6 -0.73
7 0.37
8 0.37
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 19 hydrophobe
1 4 acceptor
1 6 donor
4 2 4 5 11 cation
6 2 3 7 8 9 10 rings
6 4 5 11 13 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>
2

> <PUBCHEM_CONFORMER_ID>
002AE66700000001

> <PUBCHEM_MMFF94_ENERGY>
57.3759

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18343021090294830026
106641 1 17022907890597119693
10968037 39 18413107277649224133
11287383 113 17385726910726080132
12236239 1 18334011666283972385
12390115 104 17131004066106782545
12403259 415 18201708557406213353
12516196 113 15574713594912996166
12596602 18 17749388139740453297
12916748 109 18341898467643109116
13073987 5 18187360983141337208
13533116 47 18334288739441749930
14123256 10 18409169922431663580
1420 363 18187368718456474099
14251718 22 17458344139197894745
14251732 16 17967817166979977483
14251764 18 18272650160733257743
14251764 46 18410012139004644407
14341114 176 18334296457007201006
15716309 27 18187364329316493227
17834072 33 18410569596174942108
17834076 25 16558751213342654503
19489759 90 13686301279708466987
200 152 18343297063666386769
20281389 69 18342173362498210120
20645477 70 18040711412732835354
21150785 3 15140687968629321994
21267235 1 18413112740415114278
220451 1 18273492381680691262
22224240 67 14490190544529056528
2297311 6 17418381293801436088
23035841 295 17775004579014067070
23402539 116 17775275067754624045
23536379 177 17748822990605435969
23557571 272 16630254631966654616
23559900 14 17702936062979989072
26918003 58 18334014999816845811
335352 9 18202562908527583637
34797466 226 17418380216381933756
350125 39 18343301453239501697
3545911 37 18343302569540049823
4340502 62 17095519609121831162
4463277 17 18342739619797917297
465052 167 18260546702058593138
5104073 3 18058721545833338595
542803 24 16989123153929293377
59682541 35 18337113462338870907
59755656 215 16415490337000630644
59755656 520 17603581963232906235

> <PUBCHEM_SHAPE_MULTIPOLES>
369.96
17.28
1.36
0.88
5.8
0.09
0.06
0.26
2.66
-1.16
0.09
0.11
0.16
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.855

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$