69761717
  -OEChem-04162408403D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.7893   -1.3914    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.7561   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -2.0158   -1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    0.2095    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    0.5052   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -1.0726    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    1.2315    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -0.4810   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -2.0590    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -1.7632    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    2.0514    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.3970   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -0.1858   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    3.0368    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    2.3825   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -1.8742   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -2.1915    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    3.2023   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -2.7380   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -3.0599    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -2.5434    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    1.9355    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.7701   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -1.0656   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    0.6025    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    0.1156   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    3.6752    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    2.5120   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -1.2725    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -2.9320    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    3.9696   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    1.8176   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -3.6599   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812   -2.9588   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -2.0151   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69761717

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.66
17 0.06
18 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.57
31 0.15
32 0.45
5 0.08
6 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
1 2 donor
1 3 acceptor
6 4 5 6 8 9 10 rings
6 7 11 12 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04287AB500000001

> <PUBCHEM_MMFF94_ENERGY>
58.6941

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18410577288139823751
11578080 2 17774988133410068817
116883 192 18341052934553938399
12788726 201 18408318895567495034
12954195 1 18269569273096043950
13132413 78 18051711115639911409
13134695 92 18053383490005446207
14178342 30 18337095775594811626
15210252 30 17677598938578202445
15309172 13 17831586370581383600
15490181 8 17766841619699967466
15906896 17 18057316193799889805
16945 1 18334849494123128232
17138139 8 17766515177249430373
17357779 13 18267288997490963063
20157964 124 16968576288533089205
20510252 161 18338797922494729104
20645476 183 18196085538940616300
21041028 32 18193012606326392387
21160774 45 18337674105562739209
21236236 1 18408326580059968150
21501502 16 18260829242313819658
21524375 3 17901673665662631312
221357 26 18191851518159013607
22289505 5 18190443043563404831
22620623 9 18199489708871409822
23419403 2 17180748334089107256
23558518 356 18261117370089071464
23559900 14 18198342841852281350
238 59 16814297287629887317
25147074 1 18113901499510505370
2748010 2 17976803600120570245
283562 15 18335986458356667386
3060560 45 17400075275412255135
350125 39 18336837480562456416
352729 6 18053379894669712290
6438718 38 17917707964538121239
68521 5 18410577313830434742
7164475 11 18410294701120095854
7364860 26 17621036894943763179
81228 2 18334300889397490176
84936 182 16904688637155681907

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
5.54
4.13
1.1
3.68
0.17
0
-1.89
-1.14
-5.02
0.17
-0.39
0.29
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.343

> <PUBCHEM_SHAPE_VOLUME>
205.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$