16800
  -OEChem-10241505203D

 26 26  0     0  0  0  0  0  0999 V2000
    1.5884   -1.1951   -0.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.0696    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.0277   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.0605   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.0122    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    0.0264   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008   -0.0684    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    1.2191   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    1.1531    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.2195    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.0857    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.9656    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -0.7914    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    0.8985   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.8661   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.9319   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -0.8180   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.9172    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -0.8455    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444   -0.9810   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -0.0767    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    0.7911   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    2.1790   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    2.0652    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -2.2097    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -0.1611    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  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
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  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>
16800

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
36
31
24
16
30
34
2
10
11
15
27
33
28
6
35
12
14
13
4
22
20
29
26
32
3
8
25
17
19
7
5
23
21
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
11 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
4 0.14
6 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
4 2 3 4 5 hydrophobe
6 1 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000041A000000001

> <PUBCHEM_MMFF94_ENERGY>
14.3631

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17917712405207147017
114248 4 10447923975743888649
12251169 10 18412543223477815983
12346645 6 18202004317633547910
14123238 8 18409449202537440207
14252887 29 18040719147172019050
20279233 1 17749112192734688531
20645477 70 18336541629955659871
20767249 442 15482671273418201813
20871998 22 18055636110411488846
21119208 17 7925912582246611833
22485316 2 16515684459495037939
23048698 100 18273500069814186137
23402539 116 18342167865878775861
26918003 58 18333448751075242729
4047638 21 13039184814417746102
42 15 18259987059240175321
449060 50 18261392294787215532
4990 188 11095888168045700829
69090 78 18334573573067074411

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
8.93
1.11
0.82
10.99
0.01
-0.03
0.25
2.13
-1.17
0.03
0.12
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.53

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
