13633741
  -OEChem-10101914383D

 38 40  0     1  0  0  0  0  0999 V2000
    0.1672   -3.7549   -0.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -1.1397    2.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724   -1.4740   -0.5772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0380   -0.2696    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -2.0927   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -2.6340   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -3.5952   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.8244    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.3332    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -0.7409    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    1.2047    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    0.8931    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.3307   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    0.2618   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.1842    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.4330    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    2.3101   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    0.8017   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    2.7369   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587    1.3872   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -1.2257   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -1.8890    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -1.7262   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -2.8561    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -2.5074   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -4.0355   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -4.1033    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -3.6655   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    0.8117    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    0.9938    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.0141   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -0.1814   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    2.5170    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121    1.8987    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    2.7385   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.7674   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    3.4989   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    1.8099   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  3  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
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13633741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
7
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.9
10 0.36
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
28 0.36
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.49
6 0.27
7 0.27
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 5 6 7 rings
6 8 11 13 15 17 19 rings
6 9 12 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00D008CD00000001

> <PUBCHEM_MMFF94_ENERGY>
75.8473

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17545940104379201652
11101153 10 17545623162491716790
11578080 2 13998270033840357372
11640471 11 17898550214968676376
11833330 49 17330260088105202276
121448 382 17915449708813700437
12326174 3 18116140070117595545
12643181 29 18340773732891346076
12788726 201 17543338814918826786
13132413 78 17696478381775982508
13134695 92 18047473318194366991
13149001 5 17899161354613291395
13681431 1 18049448041162228958
13911987 19 17758716297775835606
14004458 79 17475517651624510310
14617773 55 17393019048183277516
14817 1 15663040374644063922
14863182 85 17411850216518741079
14955137 171 17627257583466893839
15906896 17 17754455973463517538
16752209 62 17905875234526024446
16945 1 18267027163035550356
1813 80 17764026870038563875
18785283 64 18264507129771830961
19765921 60 17846790623586638489
20510252 161 17765713907295840012
20600515 1 17389957647139843522
21285901 2 16327369655654982149
21524375 3 18115864264413767509
22112679 90 16392719764642906348
2255824 54 18270400469220942479
22907989 373 17620765311102799076
23419403 2 17611235586047399794
23526113 38 17535216387111029043
23557571 272 17191225747952425152
23559900 14 18196645199813660613
25222932 49 15328343933266272077
2748010 2 18192456227271747270
298252 57 18265887132676001536
350125 39 18339092599721047990
458136 41 18340223950347200801
576247 118 17615965508960445935
6442390 28 18054255351191874875
7364860 26 18268988687658829661
81228 2 17475246072389579778
84936 182 18202560653174335753
84936 31 18340478959371540757

> <PUBCHEM_SHAPE_MULTIPOLES>
401.63
4.67
3.98
1.73
3.02
3.95
0.81
-4.7
-0.61
-2.97
-1.17
0.12
-0.05
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.159

> <PUBCHEM_SHAPE_VOLUME>
214.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$