70597048
  -OEChem-04262416523D

 60 62  0     1  0  0  0  0  0999 V2000
   -5.2089   -0.7520   -1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -2.7787   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -2.7334   -0.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    1.6924    0.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484    0.8661   -0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.7436    1.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -0.4503    0.6937 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952    1.6329    1.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.8401   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    2.2919   -1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    0.7337    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    1.3605   -1.0944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3125    2.7370   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.1873    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    2.4716   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.6566    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    0.5272    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418   -0.1671   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    0.5634    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.5964   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    2.6648    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.5489    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.6942   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624   -1.4773    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -1.6701   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4231   -2.8303    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789   -2.8052    2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -2.7190   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171   -3.7464    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    2.6928    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    3.1342   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    1.4707   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.1557   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    0.4288    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    0.5304   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    2.9532   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    3.6626   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    1.9754    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    0.3372    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    3.3772   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890    2.1636   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    2.7297   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    1.3481    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.5709   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8087    0.0835    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    3.5233    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044   -0.5475    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3765   -1.5618   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7650   -1.1441    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276   -3.5722    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -3.1599    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -3.8087    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6448   -2.4715    3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -2.1394    2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -3.6654   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -1.9231   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -2.6461   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919   -4.5269    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347   -4.1917    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -3.3338    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 45  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70597048

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
12 0.3
13 0.37
14 0.37
16 0.41
18 0.69
19 0.31
2 -0.36
20 -0.15
21 0.47
22 -0.15
23 0.08
24 0.3
25 0.08
28 0.28
29 0.28
3 -0.36
4 -0.84
43 0.37
44 0.15
45 0.37
46 0.15
47 0.15
5 -0.73
6 -0.62
7 -0.73
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 5 donor
1 7 donor
3 4 6 16 cation
3 6 8 21 cation
6 17 19 20 22 23 25 rings
6 4 9 10 11 13 14 rings
6 6 8 16 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043539B800000001

> <PUBCHEM_MMFF94_ENERGY>
97.8219

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.05

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18272377468775101718
10669705 251 18118414071346182891
10864689 126 18187079513077207643
11135609 12 18261114136363715409
117089 54 17970644093729397067
11828532 37 17098347690737203859
11963148 33 18336259149851483506
12107183 9 17700422377577979345
12422481 6 18342462586397711031
12596602 18 16271642403444128825
12623949 98 18271815622031741357
12730499 353 18343017839680288088
13103583 49 16559028320548771389
13402501 40 18410573959418889167
13782708 43 18334293132612940779
13955234 65 18130213969741909440
14004853 49 17619354650622258208
14211702 104 18260834847377724363
14556957 393 14056988413672963055
15510800 12 18114746062032688603
20645477 70 18341041952718129912
21033650 10 16951690164434889653
21197605 99 18198904892970874511
21623969 137 18343023337016458563
21781051 124 18410295835592426464
22393880 68 18116140074317889957
23379529 103 18042413594181888723
23424784 1240 18408605885434824115
23559900 14 18268695135408812036
25222932 49 17823121475250699971
3089732 80 18335424573560442483
3178227 256 18201432632376504016
404807 78 18043266810731110450
4073 2 18336261267517968441
439807 62 18261676970005236983
4435113 14 18335433361074235699
46194498 28 18187361073193719692
484989 97 18338241475401790942
5104073 3 17988359273865629561
7918774 8 18114753719700258379
8863177 126 18409169900355602779

> <PUBCHEM_SHAPE_MULTIPOLES>
554.29
16.64
4.46
1.7
19.98
2.18
0.11
14.53
4.7
-1.8
0.03
1.43
0.26
5.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1159.035

> <PUBCHEM_SHAPE_VOLUME>
311.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$