132317755
  -OEChem-07212422533D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.9925   -1.0298    1.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    0.3496    0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -0.2654   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.2446    1.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    0.7509   -1.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2336    1.1336    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5859    2.2790   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.5331    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799    0.0777   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.6342    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    0.1629   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -0.6710    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.6582    1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -0.1968    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -0.6618    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -1.3724   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.1830   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -2.1527   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -2.6571   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.4822   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.0777    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759    2.6818   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    2.7765   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.1758    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    3.0399    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.5226   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.9874   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    1.0219    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.5483    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -0.8520   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    0.0904   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -0.1342   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    1.2432   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -2.7707    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -2.4816   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.3463   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -3.1889   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -3.2146    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  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>
132317755

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
4
12
10
6
13
8
14
7
2
11
5
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.14
11 0.17
12 0.62
13 0.16
14 0.48
15 0.14
16 -0.14
19 -0.3
2 -0.66
28 0.15
3 -0.62
30 0.15
37 0.15
38 0.15
4 -0.62
5 0.3
6 0.44
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 19 hydrophobe
1 3 acceptor
3 15 17 18 hydrophobe
3 3 4 14 cation
6 3 4 10 11 13 14 rings
8 2 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
9

> <PUBCHEM_CONFORMER_ID>
07E3023B00000001

> <PUBCHEM_MMFF94_ENERGY>
57.1782

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18413107290276007295
11543360 7 18260553303639273612
121448 382 15791738524603613336
12202030 40 18341885281898474571
12251169 10 16200435801199007607
12553582 1 17967528017229233139
12633257 1 17202785764235604331
12714826 92 17988924431753610332
12788726 201 17823122463673731581
13103583 49 17488762175841885803
13296908 3 18130777924585159104
13544653 18 18336270136276911355
13583140 156 18128803176079426024
13675066 3 14189579624213921362
13965767 371 12174252893122460755
14251764 38 8717956744183428190
14289901 80 18335706009924281776
15209294 21 13038901110400721998
15309172 13 16200430256227313212
15375462 189 17346875650695866618
15653759 3 18272084968252942240
16752209 62 17749934614452560443
16945 1 16415187924285386484
17349148 13 14273730768405508744
17844478 74 18060695100169117120
1813 80 18261954162793642757
18186145 218 17023757689269908284
200 152 17385442141572692182
20671657 53 17095514136726769463
20871999 31 18040425599532752397
22094290 60 18408324358902596956
22112679 90 18042427801527898749
22620623 9 17968637373085478031
23402539 116 17603871100135152240
23419403 2 17103636323821973573
23493267 7 18127126360258888640
23557571 272 18188473757512403568
23559900 14 18338786845568389548
23566358 27 17343494793984615120
27216 239 9078818706501887647
2748010 2 17273671240076027936
31174 14 17702653505275777096
3286 77 17489587926016305203
4921388 177 18114468838049733754
59755656 520 18051127000362325965
6049 1 18272356573526993968

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
7.86
2.26
1.52
5.92
0.23
-0.14
5.75
0.85
-2.11
0.27
-0.11
-0.33
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.073

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
