70401745
  -OEChem-04242420303D

 40 41  0     0  0  0  0  0  0999 V2000
    0.9482   -0.0472    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299    2.4689   -0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -3.4930   -1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -4.1960    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -2.7497    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -2.3909    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.0857    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -0.7595    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.8461   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    1.2274   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.0570   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.9148    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -2.1075    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    1.6870   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.8577   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    1.7156    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    2.3379    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    0.4708   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    2.6918    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    0.8245   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    1.9350   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -2.7989   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -2.8704    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    3.2928    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    1.7545   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.3995   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -0.5684   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    0.9468    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    0.8341   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    2.3357    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    2.9340    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -0.3983   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    3.5561    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999    0.2348   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    2.2102    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    2.6938    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865    4.0355    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325    3.8456    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -3.9551   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -4.7344    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 39  1  0  0  0  0
  4 23  1  0  0  0  0
  4 40  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70401745

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.03
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.71
23 0.71
24 0.28
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.5
4 -0.65
40 0.5
5 -0.57
6 -0.57
7 0.03
8 0.05
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 22 anion
3 4 6 23 anion
6 10 17 18 19 20 21 rings
6 7 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
04323ED100000001

> <PUBCHEM_MMFF94_ENERGY>
87.2089

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18334865982461068541
1100329 8 18265049146503629226
12107183 9 18334842910925162544
12173636 292 18337952414673571933
12730499 353 18336839576342927873
12788726 201 17977653535520454762
13140716 1 18333726893136706970
13955234 65 18119535323670110323
13965767 371 18113887244118469292
14142880 1 18188484795736083845
14251751 93 18335703909447968738
14790565 3 18339364058771162480
14955137 171 17906740197837337083
15042514 8 17758121784023216538
16752209 62 18047457100836064338
167882 2 18263925427817154346
17913733 40 18267887024706282249
1813 80 17335904487013360551
18222031 100 9295280625856677996
18785283 64 18116719504224102929
19784866 34 18411135818524684568
20510252 161 18124033696011038474
21033648 29 18411980303890782000
2255824 54 18052814750446756539
23557571 272 18053954123861419596
23558518 356 18116716403474337386
23559900 14 18273220816179910900
23845131 108 18261396611909836771
283562 15 18120086440635820011
3380486 145 17039798828883744938
350125 39 18336833090398888002
469060 322 17897456209899872323
474 4 18267298738318437265
5048184 11 18409727365646375512
5385378 56 18264213504290929216
53917941 68 18340760528737629764
59755656 520 18410292518786105837
633830 44 18343298163220680756
6443956 14 17616812128603074397
81228 2 17832148599022166098
84936 182 18270674255958747737
9709674 26 18059023890419929340
9862522 239 17677032599542247452
9981440 41 18409160039057639089

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
9.76
4.79
1.07
5.22
4.23
0.15
-12.55
0.93
-2.27
-0.72
-0.34
-0.05
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
984.1

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$