80254
  -OEChem-10101915183D

 38 39  0     1  0  0  0  0  0999 V2000
   -5.0916    0.9418   -0.5640 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.0883    1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5060    0.7366    0.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332    0.1916   -1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    2.3469   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -1.7042   -0.1902 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7588   -0.4326    0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   -0.1018    0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -0.9736    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.9548   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    0.0367    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -0.7921    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    0.3324    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -3.2184   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -2.7591    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    0.0649    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    1.4576    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -0.0326   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    2.2104    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.7202   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    1.8417   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.2353    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -1.7737    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -3.3493   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -3.2186   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -4.0836    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -3.5145   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -3.2498    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -2.4007    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.6492   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    0.6443    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323   -0.9107    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    1.7609    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -0.8755   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    3.0801    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    0.4386   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    2.4281   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759   -0.1772    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80254

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.38
10 -0.04
11 0.62
12 0.41
13 0.12
14 0.14
15 0.37
16 0.38
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.68
30 0.36
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.65
5 -0.65
6 -0.49
7 -0.16
8 -0.9
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001397E00000001

> <PUBCHEM_MMFF94_ENERGY>
59.5694

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340492265343864456
105312 117 18335985362649331551
10693767 8 17631737058563897366
11796584 16 12463297968629757245
12293681 160 18060706099806917474
12403259 118 17677901321165383336
12403259 415 18269282424672043384
12596602 18 14201397196722623493
12633257 1 15574997324763315844
12670546 177 17775850129035687725
12730499 353 18410301302405656715
12769317 202 18412257341833394552
12969540 114 18412542136903844205
13103583 49 7853577963139878133
13740256 8 10159701295814888304
14251751 18 12103845644367445093
14528608 73 18342736325753050325
15238133 3 16733269057979605092
15475509 84 12252175247659911751
15961568 22 17822013094953723589
1601671 61 18113901571754790244
1813 80 11383839281055045890
193927 3 11240005580771989869
20612939 158 18340771429612416947
20715895 44 18411417354074179016
21033648 29 18338797948006336616
21637258 2 13686302335605907108
21859007 373 18335692841935074900
22393880 68 17989198287458351047
23402655 69 18272932721909283491
23557571 272 17677351492542922971
23559900 14 17531257101801238522
25147074 1 17772764783285854098
2838139 119 18334005103521508629
3421961 26 9079106756904892366
3759504 43 18261959664235987546
53917941 68 18199179771083163542
56616090 163 18335426780661903763
8863177 126 11743539047274181357

> <PUBCHEM_SHAPE_MULTIPOLES>
397.6
12.7
2.81
1.22
13.18
1.75
-0.16
-10.71
-4.48
-1.11
-0.27
0.11
-0.24
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.21

> <PUBCHEM_SHAPE_VOLUME>
230.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$