65237
  -OEChem-05052403513D

 28 30  0     0  0  0  0  0  0999 V2000
    1.3676    1.1813   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    1.1812   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.0108   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.0107   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.2193    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -1.2195   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -2.4303    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -2.4304    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.1987    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    1.1613   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    1.1612   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    0.0083    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.0082   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    2.4870   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    2.4869    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -3.3806    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -3.3807    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -2.1254    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -2.1255    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    0.0314    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    2.5921   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    3.3057   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    2.5923    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    3.3057   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331    2.5919   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    2.5919    0.8935 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  4  1  0  0  0  0
  2 12  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 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65237

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.15
11 0.17
12 0.17
13 -0.15
14 -0.15
15 0.14
16 0.14
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>
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>
0000FED500000001

> <PUBCHEM_MMFF94_ENERGY>
49.1174

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16465301186537272679
10608611 8 18410854360616839332
10967382 1 18410573993757209990
11471102 20 18194397788718132181
12173636 292 18338795731507448877
12390115 104 18198645360892362984
12403260 363 18338784671950914926
12491281 212 18335145297100215018
13140716 1 18336827498308958896
13380535 76 18410571790423591619
13583140 156 17095509712921120897
13897977 150 18337388219517192693
14144814 61 18409729573132601456
14325111 11 18410855468718219808
14648413 74 18265900142369207395
15196674 1 18410575088958098183
15442244 35 18338232648737127650
15536298 74 18342739624340577078
16945 1 18410575084663579110
18186145 218 18201449046960273760
20510252 161 18270405021865125345
21267235 1 18410864260516573539
21501502 16 18410852165888401679
21524375 3 18409445881926690983
22094290 62 18337670819659225346
2334 1 18410856594004854664
23402539 116 18054501676088131055
23463225 33 18335136458295071954
23559900 14 18273217483274388934
238 59 17468154926950165685
25 1 18265333906517832775
2748010 2 18409733966868411983
3071541 12 18267589004929867182
335352 9 18122343476014184606
350125 39 18410299111576573193
5104073 3 18409449184772100505
53812653 166 18340201873830359426
58051976 378 18268428108553833684
5939293 188 18122339069382889802
6333272 397 18409166640353781033
69090 78 18341327881164287807
7364860 26 18197216936379139278
7832392 63 18268146448639996644
9709674 26 18412831308462475478

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
6.17
2.85
0.61
0
0.25
0
3.59
0
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.336

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$