2848107
  -OEChem-05092414373D

 36 39  0     1  0  0  0  0  0999 V2000
   -3.0683   -1.9241   -0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.2772   -1.5088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.6894    0.6829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -3.3562    0.3269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.0675   -1.0607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8036   -1.3837   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -2.0513    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -3.3545    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.0875   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -2.2179   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.3150   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -0.5774    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    2.1645   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    1.0636    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    1.3537   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -0.3787    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.5280   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    0.6597    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    3.2245   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.1234    1.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    3.2039    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.1752   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -4.2173    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -3.3915    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.8340   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.3082    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -4.1053    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    2.1928   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    0.2504    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.0578   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.0555    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.3410   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    0.7821    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    4.0661   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    2.1096    2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    4.0296    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2848107

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.62
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.87
20 -0.15
21 -0.15
25 0.4
26 0.4
27 0.37
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.73
5 0.65
6 -0.12
7 -0.04
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 donor
5 4 6 7 8 10 rings
6 11 12 15 16 17 18 rings
6 9 13 14 19 20 21 rings
7 2 3 5 6 7 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
002B756B00000001

> <PUBCHEM_MMFF94_ENERGY>
73.1141

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.783

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18194411206586699185
11112241 14 14464327049693851776
11578080 2 14611869132266143977
11640471 11 17627213577258515241
12788726 201 18339360880483988887
12954195 1 18193296272105689388
13027679 85 17905045107705615975
13132413 78 18050579735444352855
13140716 1 17975698603798757298
13681431 1 17406844350213765165
14081887 123 18195794396424707680
14178342 30 18335687357118770266
14787075 74 18272354374804282245
14817 1 14611147659290817933
14955137 171 17332545479095980059
15420108 30 17189514396441349867
15475509 84 17395608402778935483
16945 1 18262237840872753222
17138139 8 17839700938820680789
18981168 100 17987253156815008724
19591789 44 17400637126513860254
19765921 60 17771619062400780801
20510252 161 18339072804306249986
20600515 1 17552664824916094494
20775438 99 16180691059103996942
21524375 3 18128531561704458148
21731228 192 18265620887795714688
23419403 2 17627207281337495861
23558518 356 18411137991683223422
23559900 14 18047461512162973196
283562 15 18337946908784383346
31174 14 17327480025021746113
350125 39 18266752289413420507
35225 105 18196118648895924264
3729539 64 17257696255437641158
427121 178 17769975356999190137
4340502 62 18126009270005651385
474 4 17908420251820713873
495365 180 17760084021452544805
6438718 38 18059586826997792551
6992083 37 18040991830867827948
81228 2 18268729353164462589
9981440 41 17416944211129782314

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
5.56
4.23
1.36
4.74
2.25
-0.13
-4.23
-0.69
-3.76
-0.69
-0.34
-0.48
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
918.18

> <PUBCHEM_SHAPE_VOLUME>
217

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$