69689584
  -OEChem-05142408403D

 75 78  0     0  0  0  0  0  0999 V2000
   -5.7030    2.3778   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    2.8624   -1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512    0.3515   -1.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    0.4418   -0.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -0.4443    2.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8375    0.4944   -0.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.8711    1.6674 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -1.5211    1.9323 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.9260    0.8588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.1419    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.3544   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -0.3749    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283    0.9742   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -0.7021    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.6502    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -0.9235   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    1.1773   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -2.2624    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.5473   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.1075    3.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -3.2252   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.5099   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -2.8489   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1956   -0.8449   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991    1.2282    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -0.2653    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268   -0.7827   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082    1.2081    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    0.7375    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.6189    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.5253    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    1.8561    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -0.6529   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510    1.7375   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4817   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    4.1102   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156   -0.9732   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    2.1360    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    1.8350   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.2449    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    0.4120    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    1.8500   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    0.2061   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.5553   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -0.9648    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    1.4265    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    1.1341    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -0.6447    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -2.6026    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    0.4799   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    0.8991    3.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.7977    3.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -4.2674   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -1.2168   -3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -3.5979   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018   -1.4212   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295   -1.3689    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994    2.2692    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8761    0.8046    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2529   -1.7937   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4882   -0.2566   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9767   -0.2633   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5093    1.7662    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7511    1.6600    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.1821    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    2.8140    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -1.6450   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -3.1336   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -3.6754    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    4.8945   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    4.2988    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    4.1921   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800   -0.8874   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -1.5698   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693   -1.4607   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 34  1  0  0  0  0
  2 36  1  0  0  0  0
  3 35  1  0  0  0  0
  3 37  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 48  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  2  0  0  0  0
  7 29  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  2  0  0  0  0
  9 30  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 26  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  2  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 27  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69689584

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
120
33
8
69
160
82
185
28
87
66
36
74
70
170
156
89
150
37
95
179
175
35
83
159
77
56
75
129
47
64
51
26
165
169
117
181
114
102
148
60
158
67
38
140
45
43
57
107
157
162
143
94
146
187
142
84
128
161
10
139
164
166
184
85
90
81
96
31
99
73
123
122
110
112
65
149
118
188
176
174
46
172
108
103
71
61
189
127
91
72
16
154
6
44
105
9
20
54
144
11
109
17
115
124
131
147
116
32
134
145
177
88
48
29
183
135
178
130
3
55
12
13
59
168
97
173
126
111
41
21
76
132
53
14
1
136
86
92
25
19
101
30
42
121
63
39
78
62
153
18
113
58
34
151
182
167
137
79
125
52
171
4
133
104
100
50
2
40
49
93
80
23
68
155
152
106
138
180
98
163
22
141
15
7
186
27
119
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.14
13 0.3
14 0.3
15 0.27
16 -0.14
17 0.69
18 -0.15
19 -0.15
2 -0.36
20 0.41
21 -0.15
22 -0.15
23 -0.15
24 0.3
25 0.3
26 0.48
29 0.31
3 -0.36
30 0.41
32 -0.15
33 -0.15
34 0.08
35 0.08
36 0.28
37 0.28
4 -0.66
48 0.36
49 0.15
5 -0.9
50 0.15
53 0.15
54 0.15
55 0.15
6 -0.66
66 0.15
67 0.15
68 0.4
69 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 9 donor
3 7 8 26 cation
3 8 9 30 cation
6 16 18 19 21 22 23 rings
6 29 31 32 33 34 35 rings
6 4 10 11 12 13 14 rings
6 7 8 26 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
13

> <PUBCHEM_CONFORMER_ID>
042760F000000005

> <PUBCHEM_MMFF94_ENERGY>
138.0963

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.077

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18272097080720119691
10930396 42 11170196535595121558
11828532 37 16128368333020801662
11991303 11 18130217263786685935
12539765 74 18041555837668261523
13782708 43 10231745709263050385
14856354 85 18202559601961642581
15183329 4 18272655627509331201
15840311 113 17458060431370849383
18365409 1 16878515647784158251
20465049 17 17846494833732031590
21781051 124 17561080354035298623
23522609 53 18272663320576798785
27425 322 18040711519505637530
34797466 226 18259701173195077259
394071 54 15791738490053971054
4058900 60 18341339881361156283
484989 97 17560799995576102559
59755656 215 16487255448488033145

> <PUBCHEM_SHAPE_MULTIPOLES>
713.95
21.53
3.04
2.35
18.98
0.13
-0.99
9.59
8.7
-3.41
1.23
-0.79
-0.19
-1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1515.566

> <PUBCHEM_SHAPE_VOLUME>
396.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$