70282234
  -OEChem-04252412573D

 79 82  0     1  0  0  0  0  0999 V2000
   -2.2744    2.4418   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    2.9918   -1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -2.8410    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -4.5755   -0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -0.7559    0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -1.4799   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -2.9858   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    0.5976    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    0.7136   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -0.5971   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -3.6729    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9288   -2.1089    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549   -2.3701   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    2.1308    0.6762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5412   -1.2124    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349   -1.2279    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    0.9541    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    1.5276    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -3.2858    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.9499   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833   -1.0668    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.2745   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    3.3559    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7692   -3.3708   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5338   -0.9487   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    0.0163    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    0.8086   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    2.0816   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -0.3475    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    1.0745    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.3239   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    3.0205   -1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    1.2639    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -3.6587    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    3.1416   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    1.3850    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    4.5258    1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    5.7022    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -3.1060   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -2.1208   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -3.3630   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -3.2913   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.8812   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -3.4258    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -4.7590    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9693   -1.8484    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4052   -2.6748   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0789   -3.2358    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    1.8812    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082   -2.2953    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    2.5934    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -2.2119    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -3.8094    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -1.7895    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492   -0.3759   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    3.6398    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    3.1112    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8048   -3.2072    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3694   -4.2049    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7791   -3.6704   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6025   -0.8478   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0678    0.0059   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4289   -1.1050   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    0.1187    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    1.5315   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129   -0.6664    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2244    1.7647    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    3.6627   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.5354    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    3.8740   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    0.6817    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    4.4000    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    6.5090    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    5.8807    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -3.0036   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -4.1269   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -2.1392    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -1.1041   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -2.3516   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 20  2  0  0  0  0
  3 34  1  0  0  0  0
  3 39  1  0  0  0  0
  4 34  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 43  1  0  0  0  0
 11 19  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 49  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 29  2  0  0  0  0
 16 50  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 30  2  0  0  0  0
 18 51  1  0  0  0  0
 19 34  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 28  1  0  0  0  0
 21 26  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  2  0  0  0  0
 22 55  1  0  0  0  0
 23 37  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 32 68  1  0  0  0  0
 33 36  2  0  0  0  0
 33 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 38  2  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 40  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70282234

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
115
4
49
165
30
32
154
35
64
118
107
52
5
158
132
124
37
87
81
79
116
134
61
74
27
129
18
85
123
11
101
166
98
114
48
106
7
34
125
121
62
155
167
38
135
31
159
33
26
10
119
68
161
160
156
146
17
47
150
76
108
44
53
133
55
97
36
66
58
82
131
94
170
102
95
9
109
89
93
152
24
88
137
157
45
8
110
70
128
78
90
149
51
143
28
46
127
104
59
75
43
14
12
69
91
120
138
139
41
50
130
153
39
141
163
96
42
71
117
21
164
162
151
147
13
92
25
60
6
77
54
112
23
16
72
20
113
84
29
83
80
73
67
15
40
136
56
140
63
2
65
145
169
144
105
168
19
103
100
99
142
1
22
148
86
111
122
126
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.36
10 -0.15
13 0.14
14 0.42
15 -0.14
16 -0.18
17 -0.14
18 -0.11
19 0.06
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 0.14
26 -0.15
27 -0.15
28 0.09
29 -0.15
3 -0.43
30 -0.15
31 0.08
32 -0.15
33 -0.15
34 0.66
35 -0.15
36 -0.15
37 -0.29
38 -0.3
39 0.28
4 -0.57
43 0.15
5 0.33
50 0.15
51 0.15
54 0.15
55 0.15
6 -0.33
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.18
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.2
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 38 hydrophobe
1 4 acceptor
1 5 cation
3 12 24 25 hydrophobe
5 5 6 8 9 10 rings
6 15 17 21 22 26 27 rings
6 28 31 32 33 35 36 rings
6 5 8 16 18 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
04306BFA00000003

> <PUBCHEM_MMFF94_ENERGY>
97.1951

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18337670940667519284
11136131 41 18189045405418658722
11513181 2 17986112911749676951
12013929 94 18410294748876523432
12202916 173 18040996271595227482
12758862 65 17345482659457327827
13560911 23 18045496422216530154
13560911 43 18260261971707785739
1361 2 18335423478085234954
13811026 1 18335416872747215543
14068700 675 18409730694795045841
14394314 77 18342743988217845577
15001296 14 18266741268927960432
15274700 208 17416397887602017312
15347590 135 18130218354840143888
15361156 5 17752230304711474140
15419008 145 18262505993673483810
15444296 7 18271524307322489495
15911013 46 18410571747949075297
15968369 153 18270402805867949478
16112460 7 18336265730405558164
16664035 1 18267589199274638201
19315092 285 18202005438451688033
20028762 73 18411703192637085014
20721686 56 18335141990440328963
21130935 74 18340201870537686224
21133410 62 18041540495491621415
21133410 90 17416689248654232034
21197605 99 18411699890171549318
3383291 50 18336828683936886075
3504750 166 18118964698484491344
4073 2 18337956667319585472
6004065 56 18336545010200299920
99344 41 18410292515039582455

> <PUBCHEM_SHAPE_MULTIPOLES>
794.72
21.71
6.63
1.24
12.47
2.26
-0.07
-14.07
-3.36
3.43
-0.73
0.13
0.64
-1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1689.313

> <PUBCHEM_SHAPE_VOLUME>
441.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$