13379143
  -OEChem-12282221193D

 21 22  0     0  0  0  0  0  0999 V2000
    0.6777   -1.5613   -0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.8281    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.3195   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.1391   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    2.1094    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    1.1347   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.6472    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    2.2606   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -0.6313    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -1.2851   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.6926   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.3512    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    2.9974    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    1.2879   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.5020    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    3.2527   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.7894    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -2.7148   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.1644   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -2.2586    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -0.5382    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13379143

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.18
11 0.16
12 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
3 0.31
4 0.03
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
6 1 2 3 7 9 11 rings
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00CC264700000001

> <PUBCHEM_MMFF94_ENERGY>
38.984

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122625217194341231
11206711 2 18408605850800610500
11471102 20 18337948025770941679
12032990 46 18411142454254295158
12423570 1 9987004457668099824
13380535 21 18125735490944936806
13380535 76 17908695142469524271
14251717 144 18123744529080729639
161256 15 18341048622316777320
16945 1 18267579285376418500
193761 8 18266740186211092732
19973954 147 18339079272627036182
20201158 50 18262514909302656395
20645477 70 17975967989033795519
20871998 184 18201716198105034023
20871998 22 18342187660597345239
21040471 1 17834674898907102724
21501502 16 18337676321401633176
22802520 49 17842286869451247582
2334 1 18410853265447385326
23552423 10 18261115136473910460
23559900 14 17550951387360669694
241688 4 18409729534462325097
2748010 2 18412256216620190364
54173680 148 18122344579810450642
81228 2 18337110038706753017
8809292 202 18263367988317596234

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
4.11
2.37
0.62
0.74
0.78
0
-2.11
-0.27
0.38
-0.01
0.04
0
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.748

> <PUBCHEM_SHAPE_VOLUME>
130.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$