18572170
  -OEChem-04262414223D

 54 56  0     1  0  0  0  0  0999 V2000
    4.4855   -1.9315   -0.6446 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    2.1402   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    1.1713   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -0.8966   -1.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    1.3877   -1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -2.5375    1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    0.9797    1.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -1.3739   -1.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -2.2161    0.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.7136    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    2.1117    0.9849 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6689    3.2383    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.2369    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    2.9423   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    2.2455    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    0.5478    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671   -0.8156    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -1.8398   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -1.7213    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -1.2876   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -0.9625   -2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -2.1442    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -1.7129    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -0.4146    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    0.6304   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -1.1771    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667    0.9128   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -0.8947    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    0.1503    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.9445   -2.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.1505    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    4.1977    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    3.0750    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    2.4231    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    4.1726    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    2.4075   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    3.8622   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    2.9760    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    2.5605    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.3838    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -0.7154    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346   -1.2228    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.1311   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.6417   -3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.8046   -3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -2.4628    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -0.0926   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -2.0009    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412    1.7258   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051   -1.4876    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1717    0.3703    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -0.1034   -2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394    1.0727   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    1.5577   -3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 25  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18572170

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
38
95
28
67
58
10
84
41
103
53
14
45
91
90
74
89
96
68
55
39
42
27
52
94
66
88
69
37
100
93
63
9
97
43
24
70
86
71
30
99
81
101
57
4
98
49
22
44
87
47
35
64
102
12
80
2
61
21
72
82
83
40
54
73
31
11
26
65
5
92
59
51
29
60
76
19
32
78
56
36
6
79
13
46
16
48
7
3
75
20
50
85
25
18
23
8
33
34
15
77
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.37
10 -0.55
11 0.28
14 0.28
15 0.3
16 0.57
17 0.29
18 0.65
19 0.03
2 -0.56
20 0.62
21 0.3
22 0.02
23 0.62
24 0.12
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.28
4 -0.57
40 0.37
46 0.15
47 0.37
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
6 -0.57
7 -0.73
8 -0.42
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 2 11 12 13 14 rings
6 24 25 26 27 28 29 rings
6 8 9 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_CONFORMER_ID>
011B638A00000001

> <PUBCHEM_MMFF94_ENERGY>
83.226

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17703239404442299486
11646440 116 18411991242854973369
12166972 35 17749399130767537406
12422481 6 17917427575412845184
12596602 18 15140968374016315927
12633257 1 18115296920724178833
12778500 126 13190609500366761903
13075007 39 18263092161507385649
13402501 40 18408603669020696289
14251757 17 18334570205501367745
144659 39 17059782255450966383
14840074 17 17703790327300504869
150020 26 18123755523875157281
15081414 286 18342177786794663992
15968369 153 17844792716628529193
1601671 61 18342738554951762360
17093844 170 18410006654917502968
17357779 13 18270959034107725792
20554085 129 17095512986577660035
21033648 29 18114167628020051293
21475661 188 18339078314865238218
23559900 14 18186812382594647663
24893992 56 18187366515876645523
3014063 31 18412824651473916608
3459 110 18267018534953129215
35225 105 7918394229273761137
392239 28 18335140834771587027
4093350 32 17704078357093166907
469060 322 17679038014156638941
508706 21 18041268942336879911
513532 50 17275117158170026012
5265222 85 17616267204918649460
8509985 295 18261113006112102976

> <PUBCHEM_SHAPE_MULTIPOLES>
571.96
11.32
3.56
1.96
9.05
2.46
1.13
-1.35
-1.68
-2.28
-0.92
0.25
-0.03
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1194.547

> <PUBCHEM_SHAPE_VOLUME>
327.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$