69799129
  -OEChem-04192422303D

 66 69  0     0  0  0  0  0  0999 V2000
   -2.1396    0.6920    2.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    1.1884    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    1.2948    0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534    0.6391   -1.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0660    1.9171   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485    2.4947   -1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514    0.3988   -1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    3.1843   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150   -0.0964   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    2.3588    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -0.1028    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156    0.9951    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -1.4250    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    0.9387    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -1.7925   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -2.3068    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -3.0415   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -3.5560    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -3.9232   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    1.2152    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -5.2583   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    0.9724    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    1.4848   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    1.2683    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    0.9989    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.5113   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    1.0549    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    1.2216    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    0.2442    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464   -0.9822    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8441   -1.8595   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451   -0.2401   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471   -1.4890   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4798    2.1184   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7215    2.4393   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5783    3.2565   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    1.7289   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678    0.0939   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -0.1113   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    4.1065   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    3.5043   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148   -1.1179   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5299    0.4780    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    2.2898    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    2.9091    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -1.1158   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -2.0347    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    1.3707   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -3.3165   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762   -4.2349    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -5.9957   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -5.2203   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -5.5995    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    0.7563    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    1.6756   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.8023    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    1.7222   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    0.0424    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.7695    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    1.5158   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    2.2404    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    1.1132    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -1.2627    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2286   -2.8303   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    0.0965   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -2.1568   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 48  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  3 60  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  2  3  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69799129

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 0.14
11 -0.17
12 -0.12
13 0.03
14 0.62
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.55
20 0.12
21 0.14
22 -0.15
23 -0.15
24 0.1
25 -0.15
26 -0.15
27 0.37
28 0.14
29 0.17
3 -0.87
30 -0.15
31 -0.15
32 0.16
33 -0.15
4 -0.62
46 0.15
47 0.15
48 0.37
49 0.15
50 0.15
54 0.15
55 0.15
56 0.15
57 0.15
60 0.4
63 0.15
64 0.15
65 0.15
66 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 13 15 16 17 18 19 rings
6 20 22 23 24 25 26 rings
6 4 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
04290CD900000001

> <PUBCHEM_MMFF94_ENERGY>
105.0352

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18342458140869312831
10369192 42 14417852523148542571
10391435 84 18271237322819849674
10816530 145 8142079910158404581
10940486 97 18188208813827470109
11524674 6 17632294575130046079
117089 54 17684380833140790195
12422481 6 17703513289869017246
13782708 43 18060138760829727780
14444916 359 18412270523684190019
14856354 85 16443073793912807729
15064981 113 18189041032861740373
15183329 4 15285361713281484932
15230672 131 18336261237479649346
15276724 80 16298940944899938700
15347590 135 11312048868226935229
15352257 5 18342179956222367318
15361156 5 17531256058366577236
15439362 3 17904476304345227653
15484559 13 14141933146590809508
15530120 55 17970359332880236620
19958102 18 18413105043759944973
21781055 127 18268166283612229889
22019808 48 18263070034121817538
23559900 14 18128808819139602185
249057 3 18334289890403528429
3383291 50 18341897446048379243
3418910 222 10231459879073938298
397830 11 18057593477442960352
4015057 19 17202469182518145073
4017518 198 18338228280671563639
4073 2 18341890853341352936
4144715 1 18270962453092286912
44317340 157 12324237249077719336
44802255 64 18040990722956091791
4874694 18 18270384080158439064
497634 4 15430318092150433241
5085150 59 18273215287665782814
5104073 3 11383568762935851236
531348 171 18187369830573578293

> <PUBCHEM_SHAPE_MULTIPOLES>
658.31
22.06
4.51
1.81
48.89
6.67
0.18
0.43
7.56
-7.25
0.33
0.25
-0.43
2.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1404.555

> <PUBCHEM_SHAPE_VOLUME>
361.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$