69825665
  -OEChem-04252403143D

 72 75  0     0  0  0  0  0  0999 V2000
   -2.4129   -0.4238   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    4.3872   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    2.1319    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    0.1840    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    2.3356   -1.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -1.8732   -0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -1.8270    0.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -0.9194    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.2150   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -0.7642   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    3.7584   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    1.6285   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -1.8435   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    0.2319    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.6978   -2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.1545   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -2.1129   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.5031   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    4.6225   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -2.4823   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838   -1.6590   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    1.4678    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -2.8776    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    0.0568    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    1.1341   -3.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   -2.5082   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    2.5287    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -3.7270    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    1.1176    3.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -3.5423   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089    2.3535    2.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -1.0415    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    5.1799    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -1.3910    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894   -2.3248    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -0.0281    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9083   -1.8958    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1593    0.4011    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1932   -0.5330    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -1.5089    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    3.9709   -2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    3.9804   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    2.4381   -3.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    0.9010   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.6534   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -2.8888   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    5.6785   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    4.3915   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -3.5369   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.8552   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    1.6278   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -3.0372    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -0.8983    3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    0.3060   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    1.9005   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    0.7582   -4.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -2.8738   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872   -2.3633   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    3.4906    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2601   -4.5326    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002    0.9816    4.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309   -4.2035   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    3.1795    3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    4.9599    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    6.2445   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    4.9353   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -2.8347    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -3.3898    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    0.7556    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   -2.6230    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826    1.4621    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200   -0.1989    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  2  0  0  0  0
  4 32  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  6 57  1  0  0  0  0
  7 32  1  0  0  0  0
  7 34  1  0  0  0  0
  7 67  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 21  2  0  0  0  0
 13 23  1  0  0  0  0
 14 22  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 52  1  0  0  0  0
 24 29  2  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  2  0  0  0  0
 26 58  1  0  0  0  0
 27 31  2  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 68  1  0  0  0  0
 36 38  2  0  0  0  0
 36 69  1  0  0  0  0
 37 39  2  0  0  0  0
 37 70  1  0  0  0  0
 38 39  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69825665

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.36
10 0.08
11 0.3
12 0.54
13 -0.14
14 -0.14
15 0.3
16 -0.15
17 -0.15
18 0.12
19 0.28
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.69
33 0.28
34 0.12
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
45 0.15
46 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.15
57 0.37
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.15
62 0.15
63 0.15
67 0.37
68 0.15
69 0.15
7 -0.55
70 0.15
71 0.15
72 0.15
8 0.57
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
6 13 21 23 26 28 30 rings
6 14 22 24 27 29 31 rings
6 34 35 36 37 38 39 rings
6 9 10 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0429748100000001

> <PUBCHEM_MMFF94_ENERGY>
128.3202

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.798

> <PUBCHEM_SHAPE_FINGERPRINT>
12218070 45 18272937145536512975
133893 2 17824279300509088695
14068700 675 18129652123821689287
14394314 77 18410577241385664424
15876981 60 17917997178755905289
16114785 44 18052248497853934845
17686467 74 18339917221142488914
18608769 82 18338794521170534074
21033648 29 17770240262472426185
2132832 1 18341614875927971027
21927370 108 18334864930673894963
23522609 53 18266486289931987892
24771293 8 18343026605950657844
249057 25 18337117859942530006
25019877 29 17346601915224377078
3380486 145 18189340078760206485
4938544 92 17846501387857075603
58083652 198 18114743832089515244
6677587 24 14354179602794297214
9555976 147 17703805720737704913

> <PUBCHEM_SHAPE_MULTIPOLES>
764.18
20.96
5.58
2.34
51.6
6.06
0
-19.19
8.82
-3.83
-1.64
-4.88
1.75
-3.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1637.289

> <PUBCHEM_SHAPE_VOLUME>
420.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$