235382
  -OEChem-04252402553D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0922    0.7070    0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.5562   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.1993    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.8565    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -0.7049   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    0.3285    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -1.6666   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -0.1901   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -1.0252    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335    1.2998   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.4727   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543    2.2462    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -1.1491    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    1.1761   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -0.0484   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -1.7243   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    1.3490    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -2.6687   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -0.0262   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -1.9041    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    2.2621   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -2.3193   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.3169    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    2.5362   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    2.9629    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -2.1008    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    2.0329   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -0.1444   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  3  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
235382

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.62
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.34
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
3 0.03
4 0.17
5 -0.18
6 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 4 7 8 11 rings
6 3 9 10 13 14 15 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0003977600000001

> <PUBCHEM_MMFF94_ENERGY>
42.2432

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187361017949436093
10608611 8 18409164402728781644
11405975 8 18336828593657455755
11471102 20 18413388718334761526
11615757 297 17775570848734433315
12107183 9 17690844454051048257
13081056 2 18409449184825048509
13167823 11 18412823581879496471
13533116 47 17458616766642508563
13675066 3 18113905965727425115
14415576 193 18411140238298811092
15196674 1 18410293618540183365
15375358 24 18335139799727017219
15536298 74 18410857663567827468
15961568 22 17531532095904590868
17834072 33 18343580763494198719
17844677 252 18412553089181530433
18186145 218 17967529047509602718
19433438 28 18186522098739927705
200 152 17988921154767358083
20279233 1 18334301954549587211
20645477 56 18115308865682635917
20645477 70 18272371932203502350
21065198 57 18409449154834058927
21065201 7 17603302631127734731
21267235 1 18411991238507602318
21652331 79 18411417332166520421
221490 88 18410019844535104914
22485316 2 18411699885390908463
22854114 59 18411138051806925432
23402539 116 18259979375185155639
23402655 69 18343302561266574358
23557571 272 17749388131250771677
23559900 14 18339638924046009490
245318 6 16665163245717807868
3268164 11 17095233710128319623
351380 180 18408601448485544434
3545911 37 18408888438195007853
42 15 18334577918998731063
4214541 1 18410012092124104949
449060 50 18410012160701176461
474 4 17822577225959587292
5104073 3 18408324376082337137
5281201 14 18340773654394719100
5374978 207 18407757032082011257
633830 44 18335414664527474295
69090 78 18411135844447443051
77779 3 18410857650788368547
90127 26 18334021574894837337
9709674 26 18410300194104101663
9971528 1 17748828510049784060

> <PUBCHEM_SHAPE_MULTIPOLES>
303.71
11.02
1.8
0.65
3.08
0.39
0
1.25
0.01
-1.36
-0.02
0.06
0
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.838

> <PUBCHEM_SHAPE_VOLUME>
167.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$