4500
  -OEChem-05102422563D

 41 42  0     1  0  0  0  0  0999 V2000
    0.3867   -0.1816   -0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    2.0951    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -4.0422    0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -0.8304    0.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0203   -2.3297    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.5347    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -2.6065    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.3558   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -0.4475    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.7653   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -0.0823   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -0.1741    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    1.9221    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897    0.0086   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.6152   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -4.3207    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    2.8995    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    1.5926   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    2.7347    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    3.2725    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -0.4348    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -2.7559   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -2.8456    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -2.1897    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -2.1262   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -0.4364   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.5892    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -4.4241   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.0565   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049   -0.1036    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -0.2623   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    0.2206   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -5.4027    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -3.9496    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -3.8774   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    3.8101    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    1.4659   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    3.4955    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    3.3253    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    3.2334    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640    4.1707    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4500

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.27
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
26 0.15
27 0.15
28 0.36
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
4 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 10 13 15 17 18 19 rings
6 6 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000011940000000D

> <PUBCHEM_MMFF94_ENERGY>
66.8739

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18055386632624395233
10411042 1 18049722910495959035
1100329 8 18410008858278131314
11101153 10 17975699390712358238
11578080 2 17557958698663235833
12500047 106 17976257164649120812
12730499 353 18336266842770237847
12788726 201 16964624660468226051
13004483 165 17545019521368844139
13140716 1 18338801246767916978
13681431 1 18190726549310364883
14178342 30 17400911398888431544
1813 80 17913210858158361510
18186145 218 18268435804934800549
18219364 16 18193001645527615857
19591789 44 18120942955925237922
19784866 34 18339642368488351013
21041028 32 18122631552598280467
21524375 3 18126851731591747791
21665056 4 17977099394539611118
23175994 123 18047189649043807911
23419403 2 17897147044942359766
25 1 18269276922908822149
2748010 2 17265548306047540932
3084891 72 18340771567251810960
3187 122 17685742776566258506
633830 44 18200608010801764037
7364860 26 18408884010057741671
7471813 234 18126546952164836479
81228 2 17255945785211692331
9925002 15 17618792357929967900

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
6.64
4.85
1.15
4.42
4.8
-0.12
-0.79
-0.86
-6.8
1.85
0.71
-0.24
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.682

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$