66968962
  -OEChem-04262418113D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.9311   -0.8822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -0.6901    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -2.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    0.3864    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    1.6986   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    1.9204   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -0.1040   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -0.1007    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    2.8605   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.8384   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -0.4353    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -0.4208   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.4174    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -1.5946    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    2.9287   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.0149   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    0.0208    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    2.8496   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    2.8505    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    3.8135   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    1.0021   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -0.5455   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.5396    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66968962

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 0.14
11 -0.15
12 0.38
13 -0.15
14 -0.15
15 0.19
16 0.48
17 0.15
18 0.15
19 0.15
2 -0.62
23 0.15
24 0.15
25 0.15
3 -0.56
4 0.31
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 4 6 7 11 12 rings
6 5 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
03FDDD8200000001

> <PUBCHEM_MMFF94_ENERGY>
41.7403

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15864077567437108231
11471102 20 18336827605762502588
12032990 46 18335984190239193542
12236239 1 17703795859265503761
12363563 72 18335986346682327154
12507560 14 18343303664983764943
12553582 1 18341614768222025166
13134695 92 18341045298022997213
13140716 1 18124873457187345024
13296908 3 18335698325710811524
13538477 17 17273978128426437239
13544592 145 17894631457122518483
13581323 91 16487260980025978589
14178342 30 17911783984375634338
14252887 29 18409444808654099496
14576447 43 18128248080962085846
15375462 189 17988644146224358528
15375462 478 17989211447259283961
15442244 35 18341336595584515665
16945 1 18338799043317877092
1813 80 18129396920890480838
18186145 218 17676196949340739149
19049666 15 17967800631414163429
200 152 18272083907617500995
20279233 1 17749106741919945579
20361792 2 18341609296016412918
20645477 70 18335134310563666494
20671657 53 18410296886756971104
20871998 22 18411697656492649520
21296965 67 18410853218487633648
2255824 54 18198626721150672348
23114952 82 17821733879045187036
23175994 123 18259989249452112685
23526113 38 18040434425168572752
23559900 14 17095240328588552106
2748010 2 18267009575804252652
3286 77 18334576862837690031
474 4 17698716235831332456
54173680 148 17978792307760748888
77492 1 17703795863665979077
7970288 3 18338797784819489842
81228 2 18118679920719796984
9981440 41 12687948140297107398

> <PUBCHEM_SHAPE_MULTIPOLES>
312.04
7.34
2.23
0.98
2.29
0.82
0
-4.65
0
-2.68
0
0.88
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.64

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$