70680599
  -OEChem-05092414243D

 75 76  0     1  0  0  0  0  0999 V2000
   -2.7643   -1.8001   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    1.9470   -0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.0691   -2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.7246    1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    3.1892    1.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.6374    0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260    0.9284   -1.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -2.3659   -0.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8486   -3.8961   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0687   -0.0978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1420   -2.0000   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -3.5818   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -4.2639    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422   -0.4996   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.3514   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.9409   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    0.2936   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.2336   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -5.0989    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.0872   -0.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4896    1.0570    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -1.1836    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    1.7732   -1.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9892    2.2290   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472    3.4292    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    2.9031    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    3.8174    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814    4.2322    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418    0.9369   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311    3.6031    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    3.1449    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801   -0.0231   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754   -1.2882   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880   -1.7851    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -3.0486    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -3.5729    1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479   -1.9473    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -4.3263   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -4.3199    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -1.6625    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704   -2.4275   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -2.4629   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -3.8129    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -3.9688   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801   -0.3981   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -0.0893   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -1.1640   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595    1.0360   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890   -0.3468    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -0.9325   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.0439   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -5.5656    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -5.3339    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    0.8776    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.6225    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -1.8698    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -0.2436    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    2.7212   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    2.4849   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.9020   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    0.3068   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    2.3695   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    4.7155    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    3.6102    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    5.0940    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410    4.6107   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    4.5050    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    2.2239   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214    0.3369   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396   -1.9740   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -1.1098    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -3.7568    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -4.0096    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868   -2.7910    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -4.3528    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 62  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  2  0  0  0  0
  6 29  2  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  7 61  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  2  0  0  0  0
 32 69  1  0  0  0  0
 33 34  1  0  0  0  0
 33 70  1  0  0  0  0
 34 35  2  0  0  0  0
 34 71  1  0  0  0  0
 35 36  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680599

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
128
29
25
127
50
133
140
82
54
122
100
41
153
38
96
46
123
114
94
107
76
137
40
157
104
139
116
30
69
95
42
51
21
65
149
112
103
8
152
91
119
117
74
20
124
68
146
61
39
105
71
9
129
151
88
22
26
118
141
31
37
13
60
36
4
24
84
62
44
111
154
32
64
10
52
148
106
78
77
73
19
57
59
35
23
55
90
121
144
110
70
97
150
12
81
27
126
86
131
67
48
45
93
101
155
34
47
125
92
145
56
2
83
130
11
132
72
53
15
14
80
109
79
63
43
108
33
66
138
3
87
85
142
28
6
120
113
143
98
17
147
89
7
102
49
156
99
5
16
134
135
18
115
136
75
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 0.42
12 0.14
13 -0.28
15 -0.29
16 -0.28
17 0.06
18 0.14
19 -0.3
2 -0.43
20 0.28
21 0.45
22 0.14
23 0.58
24 0.2
25 -0.28
26 0.71
27 -0.15
28 0.14
29 0.62
3 -0.68
30 -0.14
31 -0.15
32 -0.14
33 -0.15
34 -0.15
35 -0.29
36 0.14
4 -0.57
47 0.15
5 -0.57
52 0.15
53 0.15
6 -0.57
61 0.37
62 0.4
63 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
70 0.15
71 0.15
72 0.15
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 acceptor
1 3 donor
1 36 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 1 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
90

> <PUBCHEM_CONFORMER_ID>
0436801700000001

> <PUBCHEM_MMFF94_ENERGY>
63.7114

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.718

> <PUBCHEM_SHAPE_FINGERPRINT>
10581848 31 18263906813450655114
10838868 158 18119819259483941378
11828532 37 18050572034884918711
12107183 9 18191020115084425938
12128747 34 18341044224633996908
12645989 146 17986392411099330327
14040222 383 18200875051047982121
14790565 3 18120373146856225922
15183329 4 18410855464824517414
15351339 4 18262223521246300850
15890870 6 18337108969993165045
16067689 134 18120944906124811438
16112460 7 18188205412277213834
17627616 140 18337105645219057107
17818456 19 18410576158937854350
19958102 18 18334566941051682636
21703447 108 18127123311248879040
23559900 14 18196926901865033931
4197921 191 18261116313094535510
42626532 9 17901675083076179819
463206 1 18268717289361678521
49967989 163 18268169655113520118
508706 21 18270395118024345249

> <PUBCHEM_SHAPE_MULTIPOLES>
700.67
15.43
7.12
1.48
15.5
2.38
0.06
2.32
2.76
-7.08
-3.17
0.53
0.06
-2.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1416.496

> <PUBCHEM_SHAPE_VOLUME>
403.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$