70678408
  -OEChem-04242405043D

 64 67  0     1  0  0  0  0  0999 V2000
    1.3330    3.9846   -1.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    4.0388   -0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    3.1453   -0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -3.1806    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    1.0779   -1.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -2.6720    1.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    0.4559    1.6558 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2928   -2.4284   -1.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.0288    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -0.4486    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    1.0513    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154   -0.2398    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    0.6285    3.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    2.0098   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    2.9767   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.0829    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -1.1420   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    3.0077   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    2.0733    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470    0.8791    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383    1.6190    3.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -0.9253   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -2.3183   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    4.6537   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    2.0008   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.0959   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    0.1937   -1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -3.5461   -1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -3.3156   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    1.3257    4.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -2.4490   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293   -3.9661    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -2.2332   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -3.7503    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -2.8839    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -1.7723    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.4501   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -0.8675    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -0.2496    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -1.4838    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    1.0432    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -0.3360    3.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.3341    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    2.0997    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    1.5916    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    2.6371    3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.6207   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.6929   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    4.6491   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101    1.9677   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843    0.3624   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -1.6816   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -3.6861   -2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -4.4565   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    2.0897    5.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.3268    5.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -1.9348   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -4.6415    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    3.1287   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -1.5458   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -4.2587    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -2.1446   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -0.7581    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -1.7220    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 59  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 52  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 44  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 30  2  0  0  0  0
 21 46  1  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 34  2  0  0  0  0
 32 58  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70678408

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
26
67
79
17
56
108
2
139
131
150
84
155
43
55
24
163
25
13
72
63
147
165
57
130
21
105
49
70
89
76
143
50
116
126
129
81
145
133
82
161
90
138
85
172
23
169
142
47
101
39
164
22
110
103
104
134
124
34
117
59
148
146
107
154
78
157
93
37
171
141
46
62
113
137
158
4
11
48
121
8
97
35
151
32
144
140
10
100
64
28
94
98
29
54
77
20
60
68
153
114
71
162
120
115
41
160
5
99
42
44
106
168
87
128
170
136
38
96
166
45
123
51
36
14
75
65
152
73
9
15
156
69
19
83
3
86
127
102
132
91
58
173
122
149
16
12
6
53
33
119
61
80
27
40
112
66
31
109
95
118
7
111
18
135
159
125
167
30
92
52
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.36
10 0.41
11 -0.14
12 -0.14
13 0.41
14 0.09
15 0.08
16 -0.15
17 0.09
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.29
22 -0.15
23 0.54
24 0.56
25 0.63
26 -0.15
27 -0.15
28 0.44
29 -0.14
3 -0.65
30 -0.3
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.08
36 0.28
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
50 0.15
51 0.15
52 0.37
55 0.15
56 0.15
57 0.15
58 0.15
59 0.5
6 -0.36
60 0.15
61 0.15
7 -0.81
8 -0.73
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
3 3 5 25 anion
5 1 2 15 18 24 rings
6 11 14 15 16 18 19 rings
6 12 17 20 22 26 27 rings
6 29 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0436778800000001

> <PUBCHEM_MMFF94_ENERGY>
112.812

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.262

> <PUBCHEM_SHAPE_FINGERPRINT>
10838868 49 17105051081622381954
11434127 23 15723314987920351349
11578080 2 15287934561452296774
12156800 1 15958293374517802514
12422481 6 17982415413639323106
12608794 3 18194701280024152889
12788726 201 17469896484316639758
133893 2 18267330709859861928
14068700 675 17916287381986814282
14840074 17 18339928113047792766
15439362 3 18335411379268078133
15463212 79 17689712386550419925
18336668 15 18058990831471504859
20764821 26 17905327330059318822
3380486 145 17906746795317891592
3493558 16 17484512344467891313
35225 105 17410501304455187974
376196 1 17534040141972719069
469060 322 18051421668845339755
57527452 28 17185622632402174967

> <PUBCHEM_SHAPE_MULTIPOLES>
695.69
7.65
6.28
3.09
0.1
1.61
-4.51
-2.22
0.81
-6.84
3.2
2.8
2.08
-2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1508.734

> <PUBCHEM_SHAPE_VOLUME>
380.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$