763557
  -OEChem-05112416033D

 32 33  0     0  0  0  0  0  0999 V2000
    0.7902   -0.7124   -0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.5092   -0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    0.7054   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.4800   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    1.2765    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.9091    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.2566   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    1.0530    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.5309   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -0.9789    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    0.5757   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.3066    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    1.2478   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    0.8068    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    1.3170   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    0.8517   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -1.4815   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -2.5240   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    2.3205   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    1.2780    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -1.0478    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -1.4818   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -2.3186   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -1.2261   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    0.5058    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    1.0040    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    2.0986    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -1.8436    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.9227   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -0.6498    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649    2.1127   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645    1.3298    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
763557

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.81
28 0.15
29 0.15
3 0.27
30 0.15
31 0.15
32 0.15
4 0.27
5 0.27
6 0.27
7 0.41
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
6 1 2 3 4 5 6 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000BA6A500000001

> <PUBCHEM_MMFF94_ENERGY>
34.4783

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335419032693778701
10980938 120 18413386536317516302
11127187 94 10879992458793879201
11132069 177 17894917317286900167
11471102 20 18342736291282340742
11543360 7 13901900163569943736
12251169 10 18113904891938089375
124424 183 18188483588533794711
12507560 40 18333732390351557879
12696612 119 18114751528576094509
13214271 11 18334574668072270645
13296908 3 18187365402541293886
13581323 91 16660648448851219075
13675066 3 18407758149290375250
13705890 14 9511458922866251070
14123260 362 16988567921953014473
15219456 202 18335422339649655023
15309172 13 18272934916458444735
15653759 3 17894352167977907329
15775835 57 17989204858526127309
17844478 74 18113621170482635965
18186145 218 17989212555355415654
19049666 15 17899131616248826831
19422 9 12540699193204488591
200 152 18201146742056887583
20112054 13 18342176673938814792
20279233 1 18113617872127055055
20528008 55 18259704484873247159
20645464 45 18260832583745342519
20645476 183 15697994141744692621
20645477 70 18271801259983272534
20715346 28 18334298634624211599
20871999 31 12895355474017256241
21065199 12 18187085035555272179
21650355 55 17240770626958011257
22485316 2 11819283269060046783
22646028 28 12107783008227726832
22854114 59 18410295821916318091
23402539 116 18187358887783001983
23557571 272 12463572889565320403
23559900 14 17677901127892322974
27216 239 18409448124332038945
4028521 119 13686023051415737835
42 15 17530682087220788010
5104073 3 18408604738388295987
90316 7 16370724782128026773

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
8.14
1.51
0.99
2.67
0.08
-0.05
-2.58
-2.1
0.44
0.08
-0.63
0.01
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.915

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$