71499751
  -OEChem-04242408433D

 66 69  0     1  0  0  0  0  0999 V2000
   -5.3012   -0.0140   -2.1837 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372   -0.8496   -1.0310 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5323    1.2852   -0.9492 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    1.6777   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -2.0014   -1.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    2.1101   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -1.6961   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -3.1651   -1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    0.1328   -0.8314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -2.6646    1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    1.1491    0.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8232   -0.2953    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    2.0129    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.2022   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -1.1729   -0.5003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5457    3.4178    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -1.0640   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    3.3739    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    2.2388    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    1.7052   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.6260   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    0.2224   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -2.8544   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333   -0.3816   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    2.1774   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    0.1233    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -2.8146    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    3.6634   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -0.9500    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   -2.0341    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -1.5260    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.3364    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854   -0.5182    2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -0.1392    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    0.6791    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    0.8685    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.0639   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3257    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -0.6802    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    1.5415    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.0853    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.8371   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    3.9945    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    3.9510    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    3.2863    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    4.3241    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    2.3032    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.9485    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -3.3114   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    1.2458   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -0.3456   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    1.9590   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    1.6545   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -2.4123    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    1.1373    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -3.1627    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -3.6008    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    3.8635   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    4.2049   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    4.0657   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1197   -0.9353    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222   -3.0610    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -2.1184   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.6538    3.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.4645    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864    1.8090    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 27  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 31  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  2  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71499751

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
51
153
35
26
62
32
89
8
149
199
109
179
86
168
136
176
197
25
7
98
63
167
194
204
92
106
155
189
78
156
101
36
48
41
175
143
121
145
60
34
75
117
49
4
85
129
206
157
181
195
192
88
84
190
158
140
110
14
73
183
47
138
19
105
81
64
178
170
200
165
2
72
113
126
160
15
46
111
38
10
187
180
56
118
40
119
139
61
44
103
163
131
172
79
104
154
201
24
100
146
196
130
116
69
171
184
80
166
137
93
31
144
112
164
29
76
127
142
87
95
174
68
177
169
5
94
91
17
148
71
161
20
202
152
52
114
132
12
58
133
42
141
18
70
27
23
54
125
209
96
124
208
108
150
207
30
102
66
134
122
123
77
1
162
147
135
22
182
83
53
198
11
107
151
191
33
16
186
173
67
120
6
90
45
57
39
82
59
128
193
203
43
55
99
50
65
115
205
188
97
185
159
13
74
37
9
21
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.34
10 -0.73
11 0.2
14 -0.03
15 0.06
17 0.57
18 0.14
19 -0.29
2 -0.34
20 0.66
21 0.06
22 0.48
23 0.57
24 -0.04
25 0.28
26 -0.15
27 0.44
29 -0.15
3 -0.34
30 -0.01
31 -0.14
32 -0.15
33 -0.15
34 -0.14
35 -0.15
36 -0.15
37 1.16
4 -0.43
47 0.15
5 -0.57
54 0.37
55 0.15
6 -0.57
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.28
8 -0.57
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 7 24 26 29 30 rings
6 11 13 14 16 18 19 rings
6 31 32 33 34 35 36 rings
6 9 11 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0442FFE700000003

> <PUBCHEM_MMFF94_ENERGY>
63.9852

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
12035758 1 18342179960242801098
12422481 6 18412833499396592602
12596602 18 15051737447608304374
13008946 113 18119808269380984248
13402501 40 18407761439230094887
13782708 43 18408042892568873808
14040221 97 18263925622236174732
14068700 675 17989202638165536633
14466204 15 18341623615738701498
14790565 3 17258503773909184128
15183329 4 18410019831629058430
15537594 2 12107783038298019819
16067689 68 15840709544476919862
16112460 7 18201717401218200544
20028762 73 17918275346344190334
21223535 225 18270400474144241737
21814621 53 16588316007393241800
23559900 14 18187926226475763465
24771293 8 17775571931852396696
25223398 141 17968093084448946988
392239 28 18130517331697386920
42626532 9 17387994202703029098
508706 21 18335710412144505801
6004065 56 18060416936601700618
6009941 240 17458632228630437874
6086070 43 18340200890262133146
6371009 1 18131073735629928051

> <PUBCHEM_SHAPE_MULTIPOLES>
700.31
15.3
4.01
1.86
2.13
1.08
0.25
-4.35
-0.88
0.5
0.38
-1.7
0.35
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1504.996

> <PUBCHEM_SHAPE_VOLUME>
387.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$