132306386
  -OEChem-06192423283D

 38 39  0     1  0  0  0  0  0999 V2000
   -5.1433    1.6365    0.1778 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    1.0258    1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.1199   -0.0084 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5613   -0.2426   -0.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -1.3167    0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0871   -2.6530   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.9885    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -2.7239   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -2.4029   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -0.4113    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    0.8727   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.0037    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    0.8441    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    1.5643   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    1.5313   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.3119    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812    0.9721    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    1.8065   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.9211   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -1.3952    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -2.8189   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -3.4668    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.6763    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    0.0260    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -2.0211   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -3.7247   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -2.3700   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -3.2016   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -0.2724   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -2.0005    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    2.5658   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.8568   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    2.4234   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    1.8419   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600   -0.7719    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    1.5954   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    3.6185   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436    3.1700    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  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
 16 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306386

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
24
33
25
34
8
27
17
28
16
18
20
12
11
14
9
26
15
7
30
32
19
23
21
10
22
2
6
3
31
4
5
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.1
11 -0.14
12 -0.15
13 0.62
14 -0.15
15 0.14
16 -0.15
17 0.19
18 -0.14
19 -0.3
2 -0.57
29 0.37
3 -0.84
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.73
5 0.3
7 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 2 acceptor
1 3 cation
1 4 donor
6 10 11 12 14 16 17 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07E2D5D200000001

> <PUBCHEM_MMFF94_ENERGY>
52.6767

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18200887291076306952
10493431 412 18265898145167651900
10498660 4 18411141371927843852
10608611 8 18192429675994939295
10871710 139 17905047310991943814
11132069 177 18259702277138737657
12173636 292 18126559261530323398
12403259 118 18335125527418544824
12633257 1 17894900811495538512
12788726 201 17687175805120918634
13583140 156 17242708945160983282
14026960 21 18408603651729901239
14123255 52 18339926025519314796
14142880 1 18046898561729322284
14341114 328 17023185002167041888
15219456 202 18338800001116618235
15342168 16 18411699889685843429
15536298 74 18337113367353646237
17134986 127 18413111675780358694
1798214 55 18342173405822370976
1813 80 16626599700723751758
18186145 218 17417534721524436242
18785283 64 18410294666839666966
19786989 88 18342453699429847999
21452121 103 18337386024493459913
21524375 3 18339636841213737362
22620623 9 17057526125983212366
23227448 37 18053104213909832572
23557571 272 18188228553824586635
23559900 14 18191868925002002639
2748010 2 18189337879346775151
31174 14 18118119169372659455
3729539 64 17983890855212043342
44154327 71 18335421279067293004
449060 62 18409450271414688696
458136 41 18200889421201172546
474 4 18409730638321505121
49207404 50 18334303071293662995
495365 180 18200582593221956369
5104073 3 18188217503142357225
7064713 232 18337385067069836732
7097593 13 17606095313522167362
7364860 26 18269274569382833838
7808743 9 18122344846599803800
81228 2 17478311489639522610
84936 31 17774155674190673558

> <PUBCHEM_SHAPE_MULTIPOLES>
367.91
8.13
3.21
1.09
2.06
0.73
0.06
-7.09
1.22
-2.57
-0.96
-0.41
0.15
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.792

> <PUBCHEM_SHAPE_VOLUME>
210

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
