70982901
  -OEChem-05072417063D

 36 36  0     0  0  0  0  0  0999 V2000
    1.8559   -0.2951    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    1.2437    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    2.9431   -0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    2.6245   -0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -0.7582   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.4183   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -1.0775   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    0.0793    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -0.1130    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -1.5936   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.7502   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    0.2679   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -1.9408    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -1.4585    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    0.3686    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -1.2868   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -1.4956    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    2.1601   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -0.6032   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -1.8220   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104   -0.5601    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.6365   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.0939    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    1.1438    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -1.0413   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -2.6382   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.9223   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -2.9906    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -2.1421    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098   -2.3468   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903   -1.0254   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -1.1470   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208   -2.0756    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049   -1.8832    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -0.4569    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    3.8903   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70982901

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
40
50
21
58
56
23
17
34
25
11
47
52
60
38
13
33
63
61
9
39
2
37
64
35
43
55
44
10
12
51
49
28
57
4
24
54
8
48
18
45
29
42
3
27
59
7
19
62
30
53
14
36
31
15
20
32
26
46
41
5
16
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.14
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 0.63
18 0.63
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.65
36 0.5
4 -0.57
7 -0.14
8 0.28
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
6 7 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13

> <PUBCHEM_CONFORMER_ID>
043B1CF500000001

> <PUBCHEM_MMFF94_ENERGY>
41.8544

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 17167857552411977938
12553582 1 18263910168088930931
12788726 201 18260823769971519202
12954195 1 18270115708604968501
13288520 33 18413390938289814015
13544592 145 18270956955085293347
14022347 108 17969768843253621681
14178000 29 18196927979933201159
14508225 48 18335695070099793085
16945 1 17897982841884274803
17870717 6 18341905043713150630
187816 3 17894911849298056587
19141452 34 17916865845642021583
19784866 140 18186515509943929043
20300324 65 18334014965341121260
20374829 77 18412539942065214702
20871999 31 18260541199862439797
21029758 27 18114461253759851279
21267235 1 18336550503716724467
21426921 1 18337953381263084236
21637258 2 16773787121528762455
22182313 1 18193528233913758825
2297311 6 18409453583098419526
23352939 185 18341621472370640184
23402539 116 18408319973456099470
23403322 49 18202003201316850374
23503953 91 11023818475538691250
23557571 272 18341618088199589732
23559900 14 18411691111189486808
23622692 88 12607406602664628074
2748010 2 18119499237550483461
3286 77 17417809607826135971
335352 9 18408882954481893095
559249 180 18191863423755642586
56616090 284 18113902692699050034
573450 72 18115576047076582146
68521 5 18334852814470620685
7364860 26 17905884030877827593

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
11.29
2.48
0.95
16.08
1.85
0.14
-8.26
-2.94
-2.12
-0.38
0.22
0.06
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.792

> <PUBCHEM_SHAPE_VOLUME>
200.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$