121569233
  -OEChem-06192423263D

 38 39  0     1  0  0  0  0  0999 V2000
    4.6124    0.3188   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.3832    0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -0.3134   -0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.7074   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -0.1457    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -2.4222   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -1.2921   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    0.5300    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    0.2118   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.1360   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.7956   -0.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0884    1.7726    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    2.3787    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    2.6970    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.5011   -2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.4470    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -1.6648    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -1.9659    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -2.2671   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -1.6217   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618    0.8099    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727   -0.1893    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -2.8863    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -3.2010   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9334   -1.5470    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932   -1.0231   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -0.7477   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.6601   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    2.0588    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    3.1102    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    3.6639    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    1.3259   -2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.3644   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.4138   -2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.0238    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -2.3077    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -2.8559    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -1.3512    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569233

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
24
2
9
3
13
8
23
15
18
17
19
12
10
5
6
21
7
14
4
16
11
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.14
11 0.44
12 -0.15
13 -0.15
14 -0.15
16 0.62
17 -0.14
18 -0.3
2 -0.84
27 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
35 0.37
36 0.15
37 0.15
38 0.15
4 0.37
5 0.37
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 cation
1 3 donor
5 2 4 5 6 7 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
073EFFD100000001

> <PUBCHEM_MMFF94_ENERGY>
48.8884

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334014960813909091
10447042 23 18410284843842961262
10610426 29 18259980487560820460
10753850 27 17749100067847086786
11046707 91 18336542729377110026
11265709 11 18412548729705218561
11578080 2 18115289155413765412
11796584 16 17604418704466155899
12363563 72 18271254918710140743
12410352 35 18334573521174084386
12523318 42 18270950238014528898
12553582 1 18199491976740534439
12633257 1 16558739157185228218
12788726 201 18341063955349881408
12824470 246 18261107456982753480
12839892 36 18201153256916146702
12892183 10 18129649800217618482
13004483 165 18411408514545628392
13544653 18 18333452053694077080
13583140 156 17630584753556216794
13828863 39 16054037030841510618
13955234 65 17835525199716824345
14178342 30 18057616368816423520
1420 369 18408604742979044850
14420673 8 17551233965895970878
14787075 74 18265051513051344336
15042514 8 18268995289028994417
15099037 37 18060138704325259556
15163728 17 10737833232846951579
15342168 16 13686002246546728706
15342816 4 18268160905510666420
15352361 1 18411135852863252515
15842332 3 18117304517498955300
17780758 139 18195513810733197666
17977361 122 18410008836507668363
1813 80 17822583690101678438
18186145 218 14201677615274094341
193927 3 18187656773254802898
19784866 135 18413386532059381753
19784866 240 17967536744149181918
200 152 18186803582037463081
20600515 1 18058174937919774512
20621476 91 18200576086531438082
20645477 70 16298678256341924788
20671657 53 17676207974389835116
21033648 29 15913336762419593779
21069387 34 17603874394448895310
21250096 35 18411134766283791411
21650355 55 18271241608332742696
21673915 165 18338230449994018786
21728266 224 18411133615110976899
21756936 100 11887372734640036390
22079108 93 13758063121517606070
23366157 5 18050290568102723905
23402539 116 18202558463209902485
23419403 2 17844784015029958401
23503958 8 18268142072569618882
23557571 272 17631467686683433868
23559900 14 18340196475004104216
24859131 72 18272650112755414134
2637199 183 9655581833203536990
3004659 81 18333454256922954206
3086196 2 18270960150646372032
351380 3 18260265226997746426
463206 1 18335983172401328531
4990 188 14707206655981498853
5104073 3 17843978163881204355
559249 180 18188204278663609051
5902787 121 18200037372999086573
633830 44 14129336364468907895
76465 3 18409726274624137339
7970288 3 18410849997115527595
8863177 126 17829625199111462883
88748 71 18189619522038830571
9841814 1 18129113388197381401

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
10.46
2.7
1.18
4.81
0.39
-0.55
-9.45
2.23
-1.01
0.75
0.95
0.14
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.386

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
