71302558
  -OEChem-04232413213D

 24 25  0     0  0  0  0  0  0999 V2000
    3.5980    1.8239    0.5679 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    0.8356    0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904   -0.1327   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    0.1405    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.2742   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -0.9455    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.8168   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -0.8089    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.9534   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -1.4737   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    0.2864    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.5386   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.4178   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    0.7347    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -1.6876    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    1.4573   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.4459    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    1.6974   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -2.3454   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340    1.0193    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    0.6162   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   -0.6679    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -2.4605   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.4456   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71302558

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.5
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
23 0.15
24 0.15
4 -0.14
5 0.31
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 2 5 10 12 13 14 rings
6 3 4 6 7 8 9 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>
043FFD9E00000001

> <PUBCHEM_MMFF94_ENERGY>
39.2711

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335979796340138684
11031198 65 18272370888552459220
11132069 177 18040434417016273237
11471102 20 18343584031964148350
11615757 297 17846784009162643187
12236239 1 16558750096260858390
12932764 1 18187364302882083506
13214271 11 18262798591902781887
13296908 3 18186809083991049443
13538477 17 16200141119097596199
13581323 91 16588021307732002959
13760787 19 17275100648389320311
14993402 34 15698001851089532729
15219456 202 18408886239103070026
15375358 24 18260545636753358955
15775835 57 17917427670028596484
16945 1 18201159862855013350
17834072 33 18060414738284956759
17844478 74 18333736792730070005
1813 80 16771849653945755886
18175812 5 18407762546809632151
18186145 218 18261955129013669237
19026448 5 17632857508462526423
19049666 15 18117837698732750246
200 152 17917707981306598519
20201158 50 18409733923918972755
20279233 1 18334017185285422723
20510252 161 18261108522536056545
20528008 55 18335421270519302851
20645476 183 16200144426465202357
20645477 70 18272652303173177422
20715346 28 18334299776958820558
21639500 275 17988349460086572320
21730867 7 18412266133921261742
22854114 59 18412825806529760689
23048698 100 17561367274755590419
23402539 116 18113609093477730783
23402655 69 18272366434750585549
23559900 14 17967537844051297142
449060 50 18411421747688078945
474 4 16557320838951469144
5104073 3 18408888429868824763
69090 78 18410570691471120127
7364860 26 18262791844646985762
77492 1 16630807690235502287
8272917 22 17702956816256623583

> <PUBCHEM_SHAPE_MULTIPOLES>
275.86
7.67
1.43
0.86
2.55
0.05
0.02
0.95
-0.4
-1.04
-0.03
0.15
0
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.731

> <PUBCHEM_SHAPE_VOLUME>
152

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$