67140611
  -OEChem-10101915523D

 27 28  0     1  0  0  0  0  0999 V2000
   -1.6787    2.1875    0.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.2275    0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4170    0.9349   -0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4811   -1.5171   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.3816   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -1.0128    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -0.2580   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.0510   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -1.7594    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.3070   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.0878    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    1.0005   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.1297    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.0580   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -1.9027   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -2.2908    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.3479   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.6538    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -1.1104    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.1278   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -2.8390    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    2.9372   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    2.4457    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -1.6616    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    1.0351   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    2.0251    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112    0.4834    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67140611

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.99
10 -0.14
11 -0.15
12 0.14
20 0.15
21 0.15
22 0.36
23 0.36
24 0.15
3 0.41
4 0.14
5 -0.14
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
5 2 3 4 5 6 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
04007C0300000001

> <PUBCHEM_MMFF94_ENERGY>
28.7823

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337105674798538044
10967382 1 18410292548834727406
11132069 177 18339639057210691896
11471102 20 18409161108826313519
12897270 3 18410856589704586671
12932764 1 17203314603088865412
13380535 76 18408885165614869394
14144814 61 18410294687733735201
14325111 11 18410292480141806348
14576447 43 18056742446710760527
14614273 12 18187355511083951045
15775835 57 18343305889576143314
16945 1 18410017658048214730
17846911 113 18339071696241591592
17990270 104 18196091032335571862
193761 8 18050004393977350758
19973954 147 18267305335150742384
20201158 50 18335137613525210523
20510252 161 18272373048752477129
20645477 70 18338228268087192527
20871998 184 18128825316087763199
21040471 1 18338518543203400862
21501502 16 18266741289975411905
23235685 24 18335976562292723924
2334 1 17689718983593572188
23402539 116 18342446084362830460
23402655 69 18339910559795509709
23463225 33 18261387824248324306
23552423 10 18262238794212931498
23559900 14 18198910391541668396
25610 137 18409732876373954057
2748010 2 18265333893622277558
3312278 4 18335985375708248051
353137 74 18335414656232698345
369184 2 18412543210503256187
5084963 1 18201999880710804355
528886 8 18338512048965104986
53812653 166 18270395109233632360
7364860 26 18341894035590820150

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.05
1.85
0.65
0.22
0.09
0
0.8
-0.15
-0.04
0.14
-0.05
0.02
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.915

> <PUBCHEM_SHAPE_VOLUME>
138.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$