71415585
  -OEChem-05062416293D

 28 29  0     0  0  0  0  0  0999 V2000
    3.9248    1.7627   -0.4132 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -0.1303   -0.3796 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.3533   -2.0433 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.8214   -0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -2.2359   -1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.3636    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    0.1055    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    0.2400   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -0.2129    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    1.4134    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -1.4203    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    1.7946    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -1.2696    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -1.8733    1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    0.8693   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    0.4311   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -0.4142   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    3.1900    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -1.4185   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    1.0612   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    2.1230    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -1.9012    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -1.6375    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -2.6956    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    1.1463   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    3.2646    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    3.8992    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    3.4999    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71415585

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 1.16
17 0.38
18 0.14
19 0.48
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.34
4 -0.62
5 -0.56
7 0.31
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 4 7 10 12 15 17 rings
6 6 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0441B72100000001

> <PUBCHEM_MMFF94_ENERGY>
42.9061

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 16627699539021925215
11543360 7 18202286917880990870
11578080 2 17901063569774782085
11725454 13 14418677225610287671
11796584 16 17488185881614856726
12173636 292 18270388383404543373
12186901 62 17917433090525263277
12236239 1 18261672580321456339
12403260 363 18335133220274969616
12553582 1 18199452433309540671
12714826 92 17561074813716831667
12788726 201 18412820271118899611
13296908 3 15984811623694765787
13583140 156 14056725677052956168
13760787 19 18337669720316402715
15342168 16 17313969444792505125
15669948 3 18342449297525868761
15806764 133 16988554710850072217
15842332 3 18190450567950098267
16752209 62 18129645436261943679
18186145 218 17531536382096672290
18222031 100 17630590423140297303
19422 9 18337102367731768475
200 152 18260543442062234395
20300324 65 18413672430530698845
20645477 70 16443618000418122050
20871999 31 18131069338005292773
21524375 3 17967536783341905986
21618674 53 18266189339865999761
22094290 60 18202283615146131295
2255824 54 17751076912534373530
231179 274 15791729711441484614
23402539 116 18412259545140658654
23402655 69 18261954033538701733
235170 7 17561094613300055268
23557571 272 17632286839878219009
23559900 14 17701541706210803718
23598291 2 18262231101963492635
238078 22 18339358699395450715
25147074 1 18189607263874490211
3082319 5 18335699412311241611
312423 11 18261392196129730787
474 4 17676217848662313200
495365 180 14201656646832071425
4990 188 18201726132875975486
53777708 50 18337948978868826019
57096353 35 18333729139203934591
603831 33 18336255799881909587
6049 1 16988552511784391057
621550 5 17131552859847801347
633830 44 17823716191061829666
67856867 119 18334842918997709960
7495541 125 16988560251505466018
7615 1 18188758440823799097
77492 1 18261669260227418667

> <PUBCHEM_SHAPE_MULTIPOLES>
359.23
9.23
2.43
1.29
1.93
0.85
-0.12
0.03
-3.56
-2.81
0.37
0.67
-0.39
-2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.793

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$