11521822
  -OEChem-04242420243D

 37 40  0     1  0  0  0  0  0999 V2000
    0.4109   -1.1670    0.1429 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.3010   -0.7960    0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.2685    0.6970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0282    0.2642    0.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4873   -1.6339   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.5937   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -1.8071    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.3442   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    0.9601    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.2252    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -1.9859   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.9508   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    2.3659    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    0.2989   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    2.3574   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    3.0593   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -1.6942    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.5584    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -2.3784   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -2.0692   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    1.6384   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    0.3535    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -1.6144    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -2.8963    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.5072   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.0744   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.6030   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -3.0035   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    2.9301    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -2.6912    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -2.5940   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.0008   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.0553   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.9203   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.9091    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    4.1444   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11521822

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.84
10 0.1
11 0.37
12 -0.14
13 -0.15
14 0.27
15 0.41
16 -0.15
17 -0.15
2 -0.9
30 0.15
35 0.15
36 0.36
37 0.15
4 0.14
7 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 2 cation
1 2 donor
5 3 4 5 6 8 rings
6 1 3 4 7 9 10 rings
6 9 10 12 13 16 17 rings
7 1 2 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00AFCF1E00000001

> <PUBCHEM_MMFF94_ENERGY>
58.3317

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.817

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412255142931380043
104564 63 18268722605897694428
10967382 1 18410299111671447264
11132069 177 18270393893752586818
116883 192 18125441912745092084
12553582 1 18338809943854911264
13140716 1 18339089314150090744
13544592 271 18337951293924614482
13897977 150 18265053715910423313
14181834 199 18188202225584930204
1420 336 18049730620030099570
14251711 518 17759243994462779371
15490181 7 17474674326406556616
15852999 172 17685188953027612481
16945 1 18411428309991762944
19591789 44 16610553285955846377
21197605 99 17547594586777035177
21501502 16 18266181815025131323
22802520 49 18115866472358883869
2334 1 18051139382167081456
23388829 49 18413107255968905972
23402539 116 18268135462230094350
23419403 2 17328237802944057856
23559900 14 18339653347385122188
238 59 17905296844391930479
25 1 18334572477760418325
2748010 2 17977395158814447848
34934 24 18411415068671009832
353137 74 18190737523109632929
63268167 104 18409731789504563649
6338986 31 18340760464428781598
7364860 26 18268427017452720848
7832392 63 18342178834650191105
81228 2 18122069697708493576

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
4.65
3.05
0.95
0.11
1.32
0.07
-1.46
0.89
-1.16
-0.06
0.47
-0.21
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.907

> <PUBCHEM_SHAPE_VOLUME>
179.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$