60192446
  -OEChem-05072415063D

 71 76  0     1  0  0  0  0  0999 V2000
   -4.5690   -2.1882   -1.9453 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    6.1702   -0.0421 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    2.9762   -2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    2.0469   -1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -4.8083   -0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -3.0122    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    1.4425   -1.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -2.8824   -0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    0.5173   -0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    3.6223   -0.5784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -1.0409   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -0.7392   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    0.0798   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -2.4040   -1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -1.0054    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    0.5287   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.7529   -1.1056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4229   -3.4285   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.5520    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -1.5480    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082   -0.7346    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    2.2391   -2.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    2.3592   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.8882    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -3.6639   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   -1.1949    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -3.3631    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.5271    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -3.0775    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    4.5269    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -2.3553   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -3.2449    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    5.7943    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    4.1470    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -1.8005   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962   -2.6899    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7955   -2.1057    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078   -1.9677    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    6.6820    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    5.0348    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    6.3023    1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -0.0300   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.0160   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -2.8417   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.2489   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.0116    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -1.6042    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678    2.5261   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -3.7408    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904   -4.3283   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -0.8829   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -1.6118    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    1.3141   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456    1.4116   -3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    2.9098   -2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -3.5645    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -0.4928    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -4.3983    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    3.9484   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    3.2795   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -3.8057    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    3.1655    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7554   -1.2382   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952   -2.8200    3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -2.6581    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000   -1.2743    2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836   -1.7621    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389   -1.5355    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    7.6687    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620    4.7373    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    6.9929    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 22  1  0  0  0  0
  3 60  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  2  0  0  0  0
  6 28  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 53  1  0  0  0  0
 10 23  1  0  0  0  0
 10 30  1  0  0  0  0
 10 59  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 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 27  2  0  0  0  0
 24 56  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  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
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 61  1  0  0  0  0
 33 39  2  0  0  0  0
 34 40  1  0  0  0  0
 34 62  1  0  0  0  0
 35 38  1  0  0  0  0
 35 63  1  0  0  0  0
 36 38  2  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 41  1  0  0  0  0
 39 69  1  0  0  0  0
 40 41  2  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192446

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.19
10 -0.55
11 0.18
12 -0.18
13 0.3
16 -0.33
17 0.48
18 0.3
19 0.3
2 -0.19
21 -0.15
22 0.28
23 0.69
24 -0.15
25 0.54
26 -0.15
27 -0.15
28 0.08
29 0.09
3 -0.68
30 0.12
31 0.19
32 -0.15
33 0.19
34 -0.15
35 -0.15
36 -0.15
37 0.28
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 -0.15
5 -0.57
53 0.27
56 0.15
57 0.15
58 0.15
59 0.37
6 -0.36
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.66
70 0.15
71 0.15
8 -0.66
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 cation
1 9 donor
5 9 12 16 20 21 rings
6 20 21 24 26 27 28 rings
6 29 31 32 35 36 38 rings
6 30 33 34 39 40 41 rings
6 7 11 12 13 16 17 rings
6 8 11 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039676BE00000001

> <PUBCHEM_MMFF94_ENERGY>
125.7421

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 15938352980182806740
11093857 5 17764324850484669037
11331351 85 18411135836052966982
11399510 152 17393627083121140867
12677640 9 18268422448182953128
13692114 37 17834403319851676777
14150022 121 18338227177470960986
14394314 77 18268145547203767202
14705955 166 18196344023685067802
15475509 84 18411140242356434008
17980427 26 17548690141910593662
19319366 153 17757002464090083292
21927370 108 17894620436795833434
22223350 30 17834087785895404290
22889206 1 17761489596549187152
23845131 108 17617935829370642825
4403749 210 17904198131766013536
4408954 87 17767130805103486529
4461854 278 17546188315171951937
6086070 43 18054509385812955527
653340 110 18124599682654368667
79837 15 17978226063197834707
9658208 31 17693669112672210022
9896288 288 18193832644438109666

> <PUBCHEM_SHAPE_MULTIPOLES>
785.81
13.19
10.63
1.88
10.69
20.76
-0.21
-18.34
8.22
-13.28
4.09
0.23
0.69
-3.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1732.641

> <PUBCHEM_SHAPE_VOLUME>
423.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$