69992928
  -OEChem-04192415263D

 63 64  0     1  0  0  0  0  0999 V2000
   -7.3263    0.2574   -0.2172 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015    1.3084   -1.3566 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055   -0.6313   -2.0240 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -3.4471   -0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -2.0847    1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -1.0399   -1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    0.6092   -0.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -2.2723   -0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551   -2.3161    1.4938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -2.8344    0.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -0.3139   -0.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8181   -1.5542    0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5932   -0.6670   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    1.3404    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.5501   -2.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -2.5360    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547    2.5963    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    2.6597    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -2.4796    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    3.7070   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    3.8336    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -3.2149   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    4.9442    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    4.8808   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.4829    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    6.1993    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -1.7604   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -1.4793    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -0.8583   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -1.8358    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -0.5939   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -1.5710    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.9504    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    0.0710   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    0.1702   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -1.2362    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -1.2138   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -1.3285   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.1096   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.6631    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    0.7036    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.6905   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    0.2310   -3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    1.2014   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    1.1362   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    3.6711   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    3.8876    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -4.2900   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -2.9950   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756   -1.5579    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -2.9075    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    5.7383   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    0.5987    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.2712    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    1.6624    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -3.4149    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    6.1605   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    6.3435    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    7.0778    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -0.5803   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -2.2918    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -1.8416    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507   -0.7517    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 16  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69992928

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
18
94
184
61
3
27
28
8
85
15
82
53
205
178
7
66
107
206
26
70
79
153
50
201
5
166
31
71
144
148
164
20
124
9
129
76
161
48
103
189
75
92
126
6
57
191
188
131
105
150
99
171
194
185
127
146
41
23
112
104
68
122
118
65
195
96
181
208
192
52
141
139
204
203
186
135
33
190
100
117
4
55
156
36
73
120
2
51
97
30
62
198
121
13
111
77
160
187
165
54
130
170
197
132
125
133
59
176
183
44
21
12
32
200
149
25
162
174
159
180
119
24
34
140
138
168
172
98
91
102
128
84
80
58
134
142
35
87
81
88
39
202
163
64
155
63
46
93
11
154
67
95
108
147
56
83
60
123
22
136
207
179
86
16
152
173
182
78
1
196
137
145
47
193
158
37
43
10
199
109
42
74
89
114
106
143
49
29
177
45
19
101
90
169
175
40
17
115
14
151
72
38
113
167
69
110
157
116

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.34
10 -0.73
11 0.27
12 0.36
14 0.41
16 0.57
17 -0.14
18 -0.14
19 0.57
2 -0.34
20 -0.15
21 -0.15
22 0.36
23 -0.14
24 -0.15
25 0.14
26 0.14
27 0.54
28 0.09
29 -0.15
3 -0.34
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 1.16
39 0.36
4 -0.57
42 0.37
46 0.15
47 0.15
5 -0.57
50 0.37
51 0.37
52 0.15
56 0.37
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.9
8 -0.73
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 15 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
1 9 donor
6 17 18 20 21 23 24 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12

> <PUBCHEM_CONFORMER_ID>
042C01E000000012

> <PUBCHEM_MMFF94_ENERGY>
74.8981

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18121533270122449380
10675989 125 18337392742366350880
11456790 92 18115028490217235187
11720765 8 18412258462888911536
12788726 201 18338533941114987414
13590594 115 18339081493246629818
151778 21 18050288373126100369
15198563 99 18196096530236375332
15483637 11 17907578021623819968
18365409 1 17546174004567527956
19246450 95 17692225849554161248
21315764 21 18269272529463279529
21344244 78 17900232257596258882
21860390 5 18129950112567273516
21987440 362 17617941774165700276
22122407 14 18340216215512021331
23559900 14 18336822087430783665
354706 35 17260158512975361093
4015057 19 18408878547603250083
58902169 19 18059842966706476687
6086070 43 18340205288546183415

> <PUBCHEM_SHAPE_MULTIPOLES>
640.35
14.17
7
1.78
19.47
12.11
0.59
-8.22
4.88
-7.56
-1.35
-0.17
-0.4
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1336.055

> <PUBCHEM_SHAPE_VOLUME>
363.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$