168912
  -OEChem-04252405013D

 40 42  0     0  0  0  0  0  0999 V2000
    1.0773    0.8351   -1.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -2.0320   -0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790   -0.8961    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    0.5904    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    1.3866   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -1.6305    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -0.0181   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -1.1435    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.6196    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -1.3111   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.2281    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    2.7870   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.4819   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.2564   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.9516    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.6101    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    3.3909    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388   -0.5455   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -1.6499    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501   -1.7687   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -1.4052    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -2.7167    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -2.7059    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.2381   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -1.6134   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.6648    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.4415   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    2.3670   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    1.7845   -2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013    0.7883   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    1.1241   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -2.8358    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    3.0698    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242    4.4686    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -0.3017   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -2.2812    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206   -1.7454    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -2.0965   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031   -0.7059   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -2.3273   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
7
15
6
5
9
11
14
1
13
3
10
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.27
11 -0.15
12 -0.15
13 0.37
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
20 0.27
23 0.15
26 0.15
27 0.15
3 -0.17
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.36
4 0.03
5 0.1
6 0.14
7 0.1
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000293D000000004

> <PUBCHEM_MMFF94_ENERGY>
84.3965

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18341614849636096771
11578080 2 18336808862510022397
12035759 4 18116138975080373947
12251169 10 17972047937911598144
12293681 160 17832732414048680332
12553582 1 18267605647991637779
12788726 201 18341338841910154239
13004483 165 18341878706266939274
13083527 12 17988355004641626513
13134695 92 18267855258869405423
13140716 1 18263666041999964608
13583140 156 16772084975077679282
14251757 17 17241585308812637151
14464042 87 18412829075585364051
15420108 30 17039778474843792593
16945 1 18048886199642770296
200 152 18408037429048752335
20261772 1 18193297207511644128
20600515 1 17631460123361992155
20626108 58 17272842358885760959
21029758 11 18337949099164716427
21250096 35 18339636841018636359
21501502 16 18263367997550888210
22112679 90 18198084580171180593
221357 26 18263346119335785479
23388829 49 18261688012096869672
23402539 116 18342735208856110743
23419403 2 18049404245507708636
23557571 272 18059862739891822831
25147074 1 18115594742979686722
266924 78 16663497373609842500
2748010 2 13658739185431103748
6438718 38 18130516223490062483
6992083 37 17970640588470878780
7164475 11 18339640031941921398
7471813 234 18270111435075358631
81228 2 18261114006771203658

> <PUBCHEM_SHAPE_MULTIPOLES>
401.63
7.26
3.41
1.41
0.84
2.21
0.53
-6.35
1.57
2.76
-0.41
0.35
0.43
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.903

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$