68978977
  -OEChem-04242419123D

 41 42  0     0  0  0  0  0  0999 V2000
   -2.0910   -0.4890    0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -2.5537    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    2.1685   -0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406    0.8164   -1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    0.0816    0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -0.1896    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -0.3909    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -1.4261    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.9463    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -1.5267    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    0.8457   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.7121   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.4059   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.0845    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202    0.4888    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    0.0385   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857    0.2043    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809   -0.2461   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0161   -0.1633   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.3246   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -3.3101   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    2.9694    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    0.3780   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -2.4894    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.7645   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406    1.1291   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    1.4616    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -0.3950    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    0.7716    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -0.0320   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9581    0.2682    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717   -0.5329   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0792   -0.3853   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    0.6194   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -3.7119   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -2.7011   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -4.1464   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    3.2342    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    2.4495    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.8891    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.8707   -1.4771 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  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 41  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68978977

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
24
11
27
32
21
25
15
23
22
20
34
28
7
14
13
12
19
17
29
9
8
31
6
10
39
37
26
2
33
3
4
36
5
30
18
16
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.15
11 -0.15
12 0.42
13 -0.14
14 -0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.14
21 0.28
22 0.28
23 0.71
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
41 0.5
5 -0.57
6 0.03
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 23 anion
6 13 15 16 17 18 19 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
041C892100000001

> <PUBCHEM_MMFF94_ENERGY>
93.0192

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18333731321284821505
10693767 8 18059295358112934310
11646440 116 18272375282277967568
11719270 70 18260259729444908506
11796584 16 15123792894114969324
12166972 35 17346599698620091385
12236239 1 17847062169052296897
12403259 415 18187916305549722365
12730499 353 18334579057302325163
13540713 4 18051981621449295200
13540713 5 18053110523480145056
13836976 161 18260833713137001966
13899415 154 18413111662716251736
14170010 4 18412822512437895104
14849402 71 18199749305063928744
15183329 4 18272092707689096684
15537594 2 18272645745290691079
15849732 13 16774079587606462276
1601671 61 18410009931802930466
18681886 176 17346590906963979819
20645477 70 18335979753802214651
21033648 29 17749936826856765661
21267235 1 18272937150468971533
21344244 181 17846230925493731782
21521721 280 18338239362066774280
21641784 216 18041856008052517668
220451 1 18060417993981287503
22224240 67 18410287034682366570
23536379 177 16271930410707465393
23557571 272 17095797742714283861
23559900 14 18334573598784046313
23569943 247 17700990846496232910
3178227 256 18336555991993650881
335352 9 18409450310955520460
34797466 226 16415478277228497592
3545911 37 18334294284296925323
4072396 5 18261099769661375850
4073 2 17894918404399222083
4340502 62 16081085978978598994
59755656 215 18407758131688558437

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
17
2.26
1.09
12.81
0.78
-0.2
-1.78
-3.49
-3.32
0.45
0.51
-0.1
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.575

> <PUBCHEM_SHAPE_VOLUME>
247.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$