69850585
  -OEChem-05102412173D

 59 62  0     0  0  0  0  0  0999 V2000
   -2.2629   -1.9510   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -1.9193    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.3937   -0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    0.7776    0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -0.9293    0.4691 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.1167    1.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.5394   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    2.8825    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    2.5434   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    2.2868    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    1.9545   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.3932   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -0.9259   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434   -1.9139   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -0.2106    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -1.3091   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -1.5577    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8490    0.2079    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -1.1811    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.7167    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -1.8933   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -1.6773    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.9650    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -2.1415   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -2.0269   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -1.5731   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -0.1275   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    0.8586   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    2.1803   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    1.4133    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.4713    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    4.4104   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    3.9012   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    3.6163    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    2.0918    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    1.7337   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    3.0336   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    1.7368    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    3.0869    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268    2.7279   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    1.1814   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -2.9643   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9231   -2.3196    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805   -0.2269    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9246    1.2971    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5237   -0.1170   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -0.4122    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -0.1597    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -2.2898   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -0.6001    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -2.7245   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -3.0743   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -1.4036   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -2.1860    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417   -1.7338   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214    0.6212   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    2.9820   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    1.5869    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484    3.4942    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 27  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69850585

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.37
11 0.37
12 0.41
13 0.09
14 -0.15
15 0.17
16 0.54
17 -0.15
18 0.14
19 0.12
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 0.28
26 0.14
27 0.17
28 -0.15
29 -0.15
3 -0.84
30 0.16
31 -0.15
4 -0.62
42 0.15
43 0.15
47 0.37
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 acceptor
1 5 donor
1 6 acceptor
6 19 20 21 22 23 24 rings
6 3 7 8 9 10 11 rings
6 4 12 13 14 15 17 rings
6 6 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0429D5D900000001

> <PUBCHEM_MMFF94_ENERGY>
105.8039

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18263073341414985191
10673678 19 18201163247574241734
10838868 160 18127682945794100712
11101153 10 18409450288605412773
11991303 11 17203324541844409886
12664476 115 18409449168473146862
13914758 101 9439413423562191455
14394314 77 18410301293948363645
14415361 192 16733250313919782749
15001296 14 17970347225288937220
15183329 4 17132122355215395418
15276724 80 18412546479004952199
15419008 145 18261660478032232816
15685185 35 17606975164028475836
15961568 22 18334857229723647748
18393751 57 18412550886264754055
19377110 9 17458617896108176170
19611394 137 17971203753320898051
21315764 268 18335981966015671310
23516275 100 18263923414354498564
249057 3 10807923869286824011
34797466 226 18202289078434605710
350125 39 18342175574553774793
3552219 110 18131083627794212153
3918712 181 18335420223033346292
44317340 157 18273211989621126110
46194498 28 18201725003416004838
469060 322 16950568727272516805
497634 4 18059299764284577849
5081480 168 16486960813415095232
7237137 82 18272929418863226466

> <PUBCHEM_SHAPE_MULTIPOLES>
606.3
20.11
3.56
1.35
9.56
2.32
-0.02
2.74
1.19
0.73
-0.6
0.79
0.34
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1299.767

> <PUBCHEM_SHAPE_VOLUME>
332

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$