180081
  -OEChem-06282408383D

 32 35  0     1  0  0  0  0  0999 V2000
   -0.2531   -0.2930    2.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.7818    1.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7092   -1.4278    1.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2315    0.5956    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.7489    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.0180    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.4247    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.9500   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    2.1360    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.4684   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.2527   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    1.3845   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.3292   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.9721   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.3750   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    0.9909   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -0.3592   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.1794    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.0133    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -2.6700   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960   -2.6230    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    2.2126    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    2.9713    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    2.2962    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    2.5032   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -2.2918   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.4447   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -2.3782   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.6327   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.7362   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    1.7422   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -0.6553   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180081

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.36
2 0.56
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.41
30 0.15
31 0.15
32 0.15
4 -0.14
5 -0.14
6 0.14
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 4 5 10 11 14 15 rings
6 7 8 12 13 16 17 rings
8 1 2 3 4 5 6 7 8 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>
0002BF7100000001

> <PUBCHEM_MMFF94_ENERGY>
59.8008

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17604131667675452957
10863032 1 17531242855104144807
10948715 1 16660640752116785639
11086676 242 11599722917169421054
11471102 22 8718556007878536844
11640471 11 15358241788617759071
12138202 97 17749675206817362882
12202030 40 16342269537233813967
12251169 10 9655571928803191863
12400797 245 10879409734267799245
12423570 1 11250059678146849696
12491281 212 16877664564999718204
12696612 119 9871456638923388518
13024252 1 13407652145858282978
13132413 78 16086681204415333266
13299463 15 18411423937725592118
13571099 52 13984651526068836199
13764800 53 16298401153367809609
14817 1 9128491102691412041
15309172 13 11386361573587542168
15775835 57 15502365746937660301
15906896 17 17271473225968745273
16945 1 18261670372555402379
17349148 13 18413110537919889254
17357779 13 17759242186640997243
18186145 218 18334014973387613540
18534176 82 17750525146364079826
19765921 60 17968940773342668273
19837323 101 17167868594582771273
19868273 293 17240486939677452438
200 152 17989213642113984542
20361792 2 16558745728342525941
21524375 3 16805598148946022279
21731228 192 12035450540498902220
21731516 1 15913325801378133207
22112679 90 17617935829597652538
22802520 49 18334298703269607709
23382010 3 18261104209913624711
23388829 49 9005042532760964737
23419403 2 17765730400001957675
23557571 272 17533227606778386803
23559900 14 18411980253004301242
25 1 17896325713945376060
2748010 2 17402330872019260506
3323516 105 18270958072040216007
353137 74 18409451349425093305
427121 178 14202818723597166029
430814 3 15647048252953945411
5262128 65 18059029288945692804
53812653 217 17557729995822979488
549884 4 18339066125705964405
5845 1 10775411520958905401

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
4.98
1.98
1.64
0.72
0.1
0.4
-0.11
-3.67
0.11
0.45
-0.33
0.3
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.943

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
