36604
  -OEChem-04232420333D

 26 26  0     1  0  0  0  0  0999 V2000
    3.1591    0.3583   -0.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    0.1212    0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7590    0.3875   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.2087   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -1.3111    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -1.0357   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    1.2920    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.1738    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -1.2011   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    1.1265    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.1201    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.8124    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.2698   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    1.4090   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -1.4849    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.0437   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -1.5446    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.3160   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -1.8834   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    2.2659    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217    0.5991    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.8820    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    0.6890    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -2.1713   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    1.9680    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -0.2488    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36604

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
2
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
18 0.36
19 0.15
2 0.27
20 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00008EFC00000001

> <PUBCHEM_MMFF94_ENERGY>
21.6205

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17022903471439678206
10857977 72 17988926695243462897
11031198 65 14836132052217639468
11062470 55 15791728611444404413
12251169 10 18411984662933608737
12932764 1 18333447621293290756
13024252 1 15357695280258095605
14144814 61 18410855434374188802
14325111 11 18341897355061982604
15076042 46 18197778791231470459
15219456 202 17489318438187640878
15775835 57 18341335508988977179
16945 1 18408612465371979893
18186145 218 14476962315892842600
190213 19 18408323285139511614
20201158 50 13839981110069055856
20528008 55 18271800233417172161
20645464 45 17489593359102247341
20711985 327 17530687614943853628
20871998 184 17988367073932258303
21061003 4 15719115751128585356
22445834 79 18333731290834804923
23402539 116 18060129952004577053
23552423 10 18118688953077770301
369184 2 18410572864587006045
75552 356 18412828014274767591

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
6.18
1.31
0.88
4.38
0.13
0.04
-0.23
-1.43
-0.63
-0.1
0.11
0
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.148

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$