70257865
  -OEChem-04252401053D

 32 32  0     0  0  0  0  0  0999 V2000
    0.8074    0.3867    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -1.3278   -0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.7414    1.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    1.5126   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -0.8796   -0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.1539   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    0.5602    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -0.3317    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    0.9159    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    1.6300    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    1.8076    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.0837   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267    0.4147    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -1.7889   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.7849    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    1.4776   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -2.9671    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    2.3538   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -1.1754   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    1.0730    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497    2.3284    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    2.6411    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -2.7289   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -1.1512   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -1.9938   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    2.3931   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -3.6414    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -2.7836    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -3.4346    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    2.2879   -3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    3.3985   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    2.0289   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  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>
70257865

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
16
39
23
29
44
15
42
46
24
66
47
8
62
51
36
40
22
43
11
10
5
50
59
17
21
25
28
54
60
38
7
63
55
27
14
33
34
57
45
65
67
32
68
13
2
61
12
41
49
9
26
48
19
18
31
64
3
56
52
53
58
4
30
6
20
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.16
10 -0.15
11 -0.15
12 0.42
13 0.09
14 0.06
15 0.71
16 -0.07
17 0.28
18 0.28
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
3 -0.43
4 -0.36
5 -0.57
6 0.09
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04300CC900000001

> <PUBCHEM_MMFF94_ENERGY>
60.8003

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18123720146388269368
11759241 127 16518234355740329879
12202030 40 15482406308011200372
12553582 1 17631162168812096863
13083527 12 16194750282443263067
13134695 92 17023443293215815032
13764800 53 12973885884196550437
14022347 108 17631179756729333071
14115302 16 18201717289348662329
14250199 8 17822013111779949957
15003188 105 16976415217405809502
15342816 4 17630028602372605367
15842332 3 18340782458956648953
16752209 62 17846497007132786711
1813 80 17901681371156207270
18186145 218 16805039631652317961
18219364 16 16589161595764047885
19786989 88 17531535402580384656
20361792 2 17898007932735039258
20645476 183 18336844004158473019
21486144 27 17096104557233240409
21524375 3 16882185929029101948
21639500 275 17749681756779567896
2255824 54 18259994773038479154
23184049 29 17774422945762848585
232386 152 17774994666018466810
23419403 2 17118535646970329880
23532345 88 18261388927595879620
23557571 272 17060061488064384288
23559900 14 17202482191905109562
23598288 3 18271260339164739665
23598291 2 18338248071769508932
23598294 1 17774459251406289897
238 59 17531243997702478758
3082319 5 18411142458538570061
603831 33 18271526502087109228
6049 1 15719687492985699289
621550 5 15288497420884162048
6992083 37 18051694343349392216
7615 1 18411419492476963737
81228 2 15338011740992190169

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
6.6
2.68
2
1.23
0.73
-0.98
2.23
-1.67
-1.37
-0.32
-0.4
-0.55
-3.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.098

> <PUBCHEM_SHAPE_VOLUME>
195.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$