6580992
  -OEChem-04252400073D

 43 45  0     1  0  0  0  0  0999 V2000
   -1.3766   -3.1584    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -0.0827    1.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    1.0722   -1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.5698   -1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.9844    0.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -0.4176    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    1.3517    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    0.0965    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    1.6594   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    0.7909   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -0.9376    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -1.9094   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    2.2248    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    2.8397   -1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.4155    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    3.3981   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    3.7036   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.8934   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    0.5458    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    0.5682   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -0.3990   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372    1.0405    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -4.1490   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    1.0962   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -5.4709   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.5548    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8195    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    2.0047    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    3.1089   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    4.0726   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    4.6177   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -1.6470   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.9221    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -0.7737   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874    1.7951    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -4.2501   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -3.8441   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    0.3370   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751    1.9683   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    1.3904    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -6.2527   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -5.3803   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -5.7802    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6580992

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.47
11 -0.18
12 0.66
13 -0.15
14 -0.15
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 0.28
24 0.14
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 0.26
6 -0.12
7 0.09
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
6 15 18 19 20 21 22 rings
6 5 6 7 8 9 10 rings
6 7 9 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
00646B0000000001

> <PUBCHEM_MMFF94_ENERGY>
71.3026

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18272382931466794873
10411042 1 17905609161318582306
10871710 139 18333730238683679865
10906281 52 17898026655025535521
1100329 8 15889118223511435016
11014199 57 17978795940876021358
11045515 52 17901655291840148223
11101153 10 17975696418399453588
11265709 11 18050003591098554411
11552529 35 17916308406110210642
12173636 292 18338507530617337781
12788726 201 18262505000538804699
12969540 114 18265038146775775789
13004483 165 18193816357589462795
13140716 1 17826245261042183658
13540713 4 17394465602497736649
14508225 48 18053371390914021735
15131766 46 14925949039993519022
15230672 131 18265340500522630686
15463212 79 18335132098977470682
15849732 13 18339648953369645675
16087824 20 18409447021401331903
18785283 64 17689435984209563275
20101258 96 18047484601226837322
21033648 29 18271237223329603792
21120745 212 18052268584808861765
21452121 199 17475504453237936939
22112679 90 18120106227544306139
2260408 40 17836403400839653785
23227448 37 18410011052837504316
23419403 2 16913651658498388841
23557571 272 18201723985429406516
23559900 14 17615404762246093658
3027735 51 18200014188934915591
3298306 158 17906460917741934766
3729539 64 17623311376580355934
376196 1 17536861188029869781
458136 41 17981046306428858849
5265222 85 18192734254055040246
531348 171 18408889508544275914
633830 44 17486499195769159153
7808743 9 18334294258691327368
81228 2 18267575978520957499
9862522 239 18042120964542451829
9925002 15 18120669181929793053

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
8.71
5.21
1.31
14.72
6.96
-0.24
-5.87
-0.09
-6.95
2.53
-0.29
-0.1
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1074.866

> <PUBCHEM_SHAPE_VOLUME>
265.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$