97942
  -OEChem-04182418553D

 34 35  0     1  0  0  0  0  0999 V2000
    0.1270   -3.0902    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -2.3871   -1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.0579   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    1.4379    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.7301    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    2.2208    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    0.0564   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.7262    0.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8008    1.4308    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.0056    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -2.1265   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.7500   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.1297    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    1.4104   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    0.5306    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    1.3007   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.1968   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.3190    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    2.0526    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -1.6801   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.9742    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -0.8371    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    3.1711    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    2.4663   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    0.1749   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -0.5081   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    1.9921   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    1.3112    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.8385   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.7289    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    2.0040   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    0.4444    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -3.9903    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    1.8132   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
15
12
5
14
9
11
7
8
16
10
2
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.5
34 0.15
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
6 10 12 13 14 15 16 rings
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00017E9600000001

> <PUBCHEM_MMFF94_ENERGY>
34.6209

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337668616119644894
10608611 8 18115585929290181005
10922049 32 18411142441332229631
11543360 7 15195278772398272312
12119455 92 18335414664638094569
12532896 13 18337385045494409678
12592029 89 18336546023437925315
12730499 353 18263082129017955317
13380535 21 18266751370812359676
13464514 151 17903354805867026117
13583140 156 16878765214841807056
15219456 202 18115029576443007787
15309172 13 18410013242938035025
15490181 7 18335692866818226594
15775835 57 18410855473023710756
16945 1 18264762169172054651
1813 80 16839113264800324886
18175812 5 18113341903308999805
18186145 218 18272938210766860868
18219364 16 18410019831439037825
19049666 15 17754455651663022333
20645477 56 18337389465290304248
21069387 34 16200163084024643268
21501502 16 18123185968641543164
21524375 3 18412544340158893243
21639500 275 18341321202463606365
21731228 192 18409452521982846179
22079108 93 17988930028312100065
23402539 116 17846777395351155936
23419403 2 17124011270405800415
23557571 272 17096096779727747933
23558518 356 18192988446855965494
23559900 14 17096370535936266034
238 59 18048563011764632501
25 1 18342741784424348820
2748010 2 18408892857652973888
3060560 45 18342168912974999006
633830 44 18059305270290401477
69090 78 18339640152174138234
7364860 26 18120370960791471891
74978 22 18129097995303689328
77492 1 17203324455954981953
81228 2 17761761167383852803
81539 233 18262236608174739839
8272917 22 18056486054316274765

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.22
2.54
1.06
0.66
1.7
0.11
-3.93
-0.3
0.69
0.16
-0.64
0.09
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.638

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$