10943902
  -OEChem-04232417583D

 25 26  0     1  0  0  0  0  0999 V2000
    0.2394   -2.4115   -0.6566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    1.8853   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -0.8900    0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    0.9658   -0.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.6751    1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    0.0724    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -1.0633    0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6178   -0.2540   -0.2981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7259   -0.1872   -0.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5533    0.8353   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    0.2026    0.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9184   -1.7001   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    0.5239    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    1.3457   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -1.2676    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -0.6701   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.2293   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    0.5379    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -2.0281   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -2.0592    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    1.5828    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    2.2525   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    1.0641   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -1.5859    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    1.4310    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10943902

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
4
6
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.58
11 0.28
12 0.23
13 0.66
2 -0.57
24 0.4
25 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion
7 1 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00A6FD9E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.7045

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335706056773296023
10608611 8 18266178336091260501
107287 299 18343019952107378190
10857977 72 18187087247774516281
10980938 120 18202281360077304355
11031198 65 17917717907028650252
11132069 177 18260550004788106429
12119455 92 18341039753283040698
12382932 28 18261111846650430489
12423570 1 16173079114186145879
12932764 1 17704068491057448373
13214271 11 18334292084888580541
13296908 3 18261962855839299611
13380535 21 18272938249464024590
14252887 29 18188226341910758331
14325111 11 18412266116614746507
15219456 202 18338237059383658559
15309172 13 18412262856512951306
15501101 241 18341060613933890159
15775835 57 18272932730451803838
161256 15 18193562159807240951
16945 1 18270673289606338935
18175812 5 18336831883713304031
18186145 218 17346599694203316962
18380122 1 18335420127841627079
20645477 70 18059009454860865223
20715346 28 18410863127146016527
21501502 16 18052260596232858081
22892500 29 17917140594493951857
25 1 17704077300114513354
2748010 2 18264204716713469031
495365 180 17984684646323984409
53812653 166 18201441406340087314
7364860 26 18057323873059483838
81228 2 17693350632246746542

> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
5.43
1.98
0.99
1.72
0.9
0.14
-1.86
1.1
-0.37
-0.43
-0.17
-0.2
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.248

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$