542051
  -OEChem-05052423083D

 40 40  0     1  0  0  0  0  0999 V2000
   -1.5164    2.1078    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -2.1560    0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.7068   -1.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -0.5304    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -0.2563    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.6103   -0.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6009    0.2116    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    0.4819    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    1.0489    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -1.0967    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.3321    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    1.2843    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.6151   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -1.3501   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.9237   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    3.4103    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -3.4582    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -1.4805    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    0.2144    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -1.1725   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.4016    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -0.3080    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -2.3247    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    2.2785    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -0.3124   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    1.4118   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -2.3706   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.4241   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073   -0.8442   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999    1.2514   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    0.6367   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.8663   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    0.1285   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    1.0120   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    3.6135   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    3.5758    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    4.1293    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -3.6601    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -4.1778    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -3.6246   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
542051

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
17
42
28
10
23
40
32
25
5
18
39
37
12
21
6
34
38
30
31
43
24
20
29
16
11
22
19
41
33
8
27
35
9
14
36
26
1
4
2
13
15
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 -0.15
16 0.28
17 0.28
2 -0.36
23 0.15
24 0.15
3 -0.99
30 0.36
31 0.36
4 0.14
5 -0.14
6 0.27
7 -0.14
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 5 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0008456300000007

> <PUBCHEM_MMFF94_ENERGY>
50.0654

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18059569226000982774
10756046 5 18195248802186014636
11206711 2 18412829066389209576
12251169 10 9079113358353749428
12553582 1 18343011229593412647
12616999 72 18261664943732869671
12969540 114 18264479771009581692
14178342 30 17834375840223941882
14576447 43 18200017577769574343
14790565 3 18266763417848290753
14911166 2 18339082708511221710
16945 1 18411981372972673744
187816 3 18338804523632466676
193761 8 18122909724523406306
19784866 140 18272938219188016759
20344682 6 18411140246688194642
20645476 183 17677898018694456362
21501502 16 18195247719759317000
21637258 2 15698001833724891716
22713019 99 18129667524925189174
23114952 82 17970338235294243367
2334 1 17834957855494348666
23366157 5 17897737457465323402
23402539 116 18343591754421218604
23419403 2 17034660433095222426
23493267 7 17458343086762122160
23558518 356 18119529825711304635
23559900 14 18122887755808443954
25147074 1 18267306417640744016
266924 87 18410296865651594852
2748010 2 17979074117317329360
2838139 119 16371276844170346524
2871803 45 18342739628350616982
3060560 45 18267855254157849446
57096353 35 18411699889421859110
58051976 378 18411145757737831998
603831 33 18341891866204665166

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.34
3.08
1.07
1.09
0.19
0.31
0.15
4.4
0.11
-0.83
0.01
-0.16
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.648

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$