70125870
  -OEChem-05072416523D

 35 35  0     0  0  0  0  0  0999 V2000
   -3.6402   -0.2081    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.0373    0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    0.9050   -0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    1.6476    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.3122   -1.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881    2.4805    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.4295    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.6058    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    0.7178    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.5182    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9748   -0.0182   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    0.2875    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -0.2823   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -1.8937    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -1.6578   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -2.4635   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.5577   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2610    0.2723   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.2129   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    0.9066    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.3759    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -1.0838   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    1.1981    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    1.5063   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -0.8159    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   -0.4864   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    1.3586    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -2.5602    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -2.1186   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -3.5354   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0544    1.0242   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5413   -0.5113   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1534   -0.1496   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    2.6838   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    1.8189    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70125870

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
11
62
98
38
109
114
66
20
87
24
123
77
70
111
49
3
33
97
125
76
108
52
25
116
19
42
8
93
75
30
117
15
40
26
44
102
45
50
99
84
58
65
51
36
59
86
54
89
31
103
28
37
110
118
127
91
128
55
22
18
113
35
78
85
9
1
53
105
43
82
12
23
56
71
119
121
68
124
64
104
74
17
83
47
126
101
29
80
88
120
90
13
41
7
92
16
73
115
32
107
95
79
46
122
94
81
72
112
69
63
4
60
27
21
2
14
100
6
106
48
96
5
57
34
39
67
10
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.08
11 0.28
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.28
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
34 0.36
35 0.36
4 -0.05
5 -0.57
6 -0.82
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
6 10 12 13 14 15 16 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>
1

> <PUBCHEM_CONFORMER_ID>
042E092E0000000B

> <PUBCHEM_MMFF94_ENERGY>
55.6047

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978228254455114770
10595046 47 18271525308782559313
10688039 33 10303812082009163211
10693767 8 17701551610743648766
11638347 137 10087634932604034469
12714333 28 17967813843150011537
12730499 353 18409175410730189002
13668630 136 16343982512320816837
13685833 64 10735880568788670020
14251718 22 18409166611159499883
14461889 52 17822016449528604843
14528608 73 18342740714887717357
15348495 7 10159396744759481989
15475509 35 13254519683157104030
15475509 84 12251893794078968158
16079462 125 17821723932227651757
17834072 33 18272650134641577159
18222031 100 15339114637449846579
18335252 98 18408608089544610651
20157964 124 18410012130414696803
20397935 70 12540689301990083232
20645477 70 18270402672302307982
21049683 118 18117258441342674482
21150785 3 18060135458194887165
21521239 73 17632027360225655406
220451 1 17775563127380455359
221357 26 18343584010205027513
23016692 55 15482671277940042017
23081809 10 17988642944477398259
23402655 69 18342460322306361235
23424782 7 18335142042559821427
23522609 53 17488483935344516009
29717793 49 17846503573620999647
300161 21 18260827107709668955
335352 9 18412270519916516046
34797466 226 18059862757335352053
4072396 5 14056721236167418619
465052 167 9079118864749950960
6025842 7 18340487772740046670
6327066 14 18194404614160332396

> <PUBCHEM_SHAPE_MULTIPOLES>
336.1
18.6
1.89
0.86
38.15
0.23
-0.06
-8.72
-6.24
-3.82
0.01
-0.13
-0.01
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.225

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$