66915701
  -OEChem-08092309093D

 25 28  0     0  0  0  0  0  0999 V2000
   -1.0084    0.9519   -0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.2070    0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.3288   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -0.1931    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    1.2728    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.0258   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -1.3666   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -1.1835   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.2345   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    0.6363   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -2.1849    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.3672    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -1.8130    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    1.8854   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.5659    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    0.3692   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -0.7520    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -0.5111    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    1.9397    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    1.6874    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -2.2643   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -3.2323    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -2.5305    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    2.8666   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    2.2787    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66915701

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.62
10 0.01
11 -0.15
12 0.42
13 -0.14
14 -0.15
15 0.02
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.62
20 0.1
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.1
4 -0.2
5 -0.2
6 0.44
7 -0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 1 6 7 8 9 rings
5 2 10 12 14 15 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
03FD0D7500000001

> <PUBCHEM_MMFF94_ENERGY>
53.8162

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.594

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18341338786101966233
10608611 8 18334853866779897237
10967382 1 18410291410731717052
10980938 120 18410854343457783355
11471102 20 18410288082100407751
11543360 7 15625934412802121301
12251169 10 18408884044580529587
12346645 44 18341894108277768345
12346645 6 18412825759269341726
12390115 104 17979936108965083560
12644460 14 18260268504015147274
13140716 1 18337102496833670288
13380535 21 18409735092223949815
13380535 76 18409164441320372170
13581323 91 14851603293127092267
13583140 156 16443885263390059277
13897977 150 18409724097096843287
14144814 61 18411136909635898521
14325111 11 18410854369559981005
14897335 6 18412821412894339383
15196674 1 18410574002331404798
15219456 202 18188205399655400093
15309172 13 18409166623511599831
15442244 35 18124878949748584601
15501101 241 18187647955428000773
15536298 74 18343584010304916510
15775835 57 18341613749792088116
16945 1 18337380561363832566
17844478 74 17822291245556707101
18186145 218 18342176644021789013
20510252 161 17910116042152345321
20645477 70 18339350852294853719
21267235 1 18411708672646160719
21501502 16 18338789117274007199
21524375 3 18338793519599343047
21637258 2 14996548570191610224
22854114 111 18409166601767712037
22854114 59 18407761443562050217
2334 1 18049156967028622284
23402539 116 17989198257140567324
23402655 69 18343011169511252757
23463225 33 18407755924001508668
25 1 18410292527676402094
2748010 2 18265053720363724294
276578 36 18413109467665820042
449060 62 18412265034056089132
474 4 18336547208870127425
49207404 50 18188786044763330891
4990 188 17988936564946382390
5104073 3 18409728477931863499
528886 8 18410848893387001386
53812653 166 18341045302528454360
6333272 397 18337674216999565985
633830 44 18272093798589814469
69090 78 18340763827599372383
7364860 26 18342458084776184126
81228 2 17543051837619732338
8272917 22 18270405979816963879

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
6.97
2.01
0.68
4.68
0.43
0.01
-2.57
0.99
-1.24
0.06
0.22
-0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.731

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
