15897
  -OEChem-05062421533D

 26 26  0     1  0  0  0  0  0999 V2000
    2.3513    1.7819    0.7946 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    0.1140    0.3881 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.2194   -1.2564 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981    0.4337   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.1206   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.4569    0.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9830   -0.6222   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    0.2456   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    1.8966    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -1.9417    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -0.2180   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.5435    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.4053    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    0.7031   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    0.6173   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -0.9653   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -0.1594    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    1.2774   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    2.3010    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    2.5533   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.9512    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -2.6200    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.5201   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.9777   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.9233    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -3.4373    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
9
3
12
8
5
10
4
13
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 1.16
18 0.15
2 -0.34
22 0.15
23 0.36
24 0.36
25 0.15
26 0.15
3 -0.34
4 -0.99
5 0.14
6 0.27
7 -0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 cation
1 4 donor
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00003E1900000001

> <PUBCHEM_MMFF94_ENERGY>
18.5411

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18267590091677691569
10980938 120 18338518530271013251
12346645 44 18411698776972555659
12491281 212 18409733984048339651
13380535 21 18335146409491976510
13380535 76 18409446990102333787
13764800 53 18263652916716752595
14897335 6 18411412917098337263
15775835 57 18272090470259068073
16945 1 17831862721825685806
170605 34 18343304738846836831
1741750 31 18192436492308816524
18186145 218 18413386535911198181
201361 129 18268434542414505219
20510252 161 18050851322868343210
20559304 39 18199181793922771003
20653085 51 17774729760962267519
20671657 1 18411418367332824954
21524375 3 18411418405934614255
22854114 111 18410855417542524785
23402539 116 18201426021593017071
23559900 14 18341899645535358300
25 1 18411983550705877718
2748010 2 18334581277748007398
276578 36 18408890624280646435
305870 269 18337389327376135963
6333272 397 18408889572382911105
7364860 26 18198623233210135526
81228 2 17685205466913491866

> <PUBCHEM_SHAPE_MULTIPOLES>
261.31
6.02
2.14
0.85
3.17
0.61
-0.09
-3.19
0.32
-0.53
0.41
-0.08
-0.17
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.341

> <PUBCHEM_SHAPE_VOLUME>
151.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$