1318
  -OEChem-05072411413D

 22 24  0     0  0  0  0  0  0999 V2000
    1.3676    1.5364   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    1.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.3659   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.3660   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.8641   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.8640   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    0.3635    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.3635    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    1.5165    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    1.5164    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.0253    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -3.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -1.7701    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -1.7701    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    0.3980    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    0.3979    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    2.4925    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    2.4924    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1318

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.16
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 0.31
4 0.31
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 1 3 5 9 11 13 rings
6 2 4 6 10 12 14 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000052600000001

> <PUBCHEM_MMFF94_ENERGY>
45.5323

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16177070789010678415
10608611 8 18410571790423585120
10967382 1 18410575071778183527
11132069 177 18412256242294977104
11471102 20 18338511950470825661
12491281 212 18410584967388206032
13140716 1 18410292540260662995
13380535 76 18410572885640161155
13897977 150 18410290281403270509
14144814 61 18410011030955881680
14325111 11 18410855468718271776
15196674 1 18410856563934769862
15309172 13 18411708681420491003
15442244 35 18195245503545746586
15536298 74 18271806792053824742
15775835 57 18410860957686398116
16945 1 18410573985151736967
18186145 218 18271813384422448724
20510252 161 18271811279962346633
20645476 183 17823153374373876646
20871998 184 18127699437745453743
21267235 1 18410864256221560775
21501502 16 18410853269694899303
21524375 3 18410571790423500682
2334 1 18410856589725698629
23402539 116 18342446084362856431
23402655 69 18269541759868063109
23463225 33 18335135345961741890
23559900 14 18343591729447577790
25 1 18337673009897406527
2748010 2 18410295830195029423
335352 9 18122626050365223582
5104073 3 18410575084668361171
528886 8 18410851062113351354
53812653 166 18341609304685540264
54173680 148 18120657091428666738
63268167 104 18340491045356712187
69090 78 18343578572929086823
7364860 26 18197779899328264742

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.28
2.1
0.6
0
0.38
0
-1.53
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.002

> <PUBCHEM_SHAPE_VOLUME>
143.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$