70471534
  -OEChem-04252410123D

 32 33  0     1  0  0  0  0  0999 V2000
   -0.0272    1.5796    1.0270 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -1.9811   -1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -1.1443    0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.7044   -1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    1.7428    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743   -1.4130   -0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    0.2881   -1.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.6053    0.7963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    1.1832   -0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3006    0.0095    0.2765 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6397    0.3436   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.6092    0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5125   -0.8131   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    0.0711    0.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4856    1.4043    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232    1.2290    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.5189    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -2.6892    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    2.0474   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.3515    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    1.1538   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.5933   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    0.1987   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -0.8065    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346    1.1323    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104    1.2275    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331    2.1958    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300   -1.8644   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    2.2270   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -3.1026    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -3.4697    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -2.3625    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70471534

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.45
10 0.05
11 0.3
12 0.59
13 0.58
14 0.28
15 0.66
17 0.57
18 0.06
2 -0.57
24 0.37
28 0.4
29 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.57
7 -0.59
8 -0.73
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 4 5 15 anion
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04334F6E00000001

> <PUBCHEM_MMFF94_ENERGY>
44.6939

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18412828009921784569
11769659 78 18260827047284617195
12251169 10 18272926103132617214
12507560 40 18260824861289000181
12553582 1 18266728087694934550
12892183 10 18336553789334726425
13140716 1 18341324543932721707
13296908 3 17894905213942550581
13380535 21 18339926029455501582
13533116 47 18408884053909378075
13538477 17 18202561808419694229
13583140 156 18339916125967922033
13760787 19 18410865381945857245
14178342 30 18053647342377777098
14252887 29 17312828194930911785
14289901 80 18260555549712373921
15279307 12 18339358690135408470
15375462 189 18341608260913593731
15775835 57 18271245022810182465
16945 1 18267293403779528300
18186145 218 18187364298971939209
19422 9 18409171004494189065
19784866 9 18341888636785177136
19786989 88 17458904971653376572
201361 129 18339080500824503360
20233049 118 17632583768121192161
20559304 39 18202283563622413008
20645477 70 18410570669911751415
21501502 16 18201427125468391727
22445834 79 18411412955747508239
2255824 54 18260553316329152454
23463225 33 18340769247810949159
23493267 7 17917164886712745069
23559900 14 18259982643533870576
34934 24 17988921231776478848
4072396 5 17916302741522944913
45790113 53 18265043644096121797
458136 41 18187649162867828448
5104073 3 18341337721667346489
6049 1 17677320619990938837
633830 44 18198061585185797068
7364860 26 18272649048141386816

> <PUBCHEM_SHAPE_MULTIPOLES>
334.97
6.86
2.31
1.24
5.38
0.74
-0.09
0.77
1.6
-1.94
0.47
-0.39
0.04
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.161

> <PUBCHEM_SHAPE_VOLUME>
195.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$