7048754
  -OEChem-12282219433D

 79 80  0     1  0  0  0  0  0999 V2000
    2.9548   -2.5388   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    2.6234    1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    2.1361   -0.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3122    1.1943   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -2.6877   -1.5723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4390   -0.2885   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -1.1796   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    2.0958    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -3.1709   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    2.3061    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    3.6826    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536    1.8535    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -3.0070   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884   -3.4900   -2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    3.9347    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -3.4671    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    5.3638   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    2.9399   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -3.3528    1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -2.1999    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -4.5998    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -1.9116    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -0.8509    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    0.4548    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -1.3551    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.3967   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    0.9495   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    1.4362    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.0668    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -0.8466   -2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    1.8514   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.0533   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    1.4010   -2.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    3.1537   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    1.4574   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    1.3525   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -2.8943   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -0.4674    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916   -0.5699   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -0.9342   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -0.9414   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    2.8654    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854    1.1394    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -4.2342   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -2.6585    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.4988    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    2.2177    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    4.4517    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    3.8321   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150    2.6439    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9709    1.8244   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    0.9061    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -1.9576   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -3.5911   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -3.2530   -3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -4.5662   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -3.2668   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    3.8353    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -2.8670    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -4.5030    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    6.0934    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    5.5780   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    5.5193   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    3.2012   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.9245   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.9273   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -1.3688    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -4.5008    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -4.9006    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -5.4165    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -2.8025    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -1.6191    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    0.3974    3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379    1.9508    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    1.3731    3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.8931   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    2.9081   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.2974   -3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    2.1016   -3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 13  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 15  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 16  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 58  1  0  0  0  0
 16 19  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 23  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  2  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7048754

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
16 0.14
19 -0.28
2 -0.57
20 -0.29
21 0.14
22 0.28
23 -0.12
24 -0.12
25 0.47
26 0.09
27 0.09
28 0.47
29 0.14
30 -0.15
31 -0.15
32 -0.15
33 -0.15
67 0.15
76 0.15
77 0.15
78 0.15
79 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 21 hydrophobe
3 15 17 18 hydrophobe
6 23 24 25 26 27 28 rings
6 26 27 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
006B8E3200000025

> <PUBCHEM_MMFF94_ENERGY>
56.1779

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18269274565082975393
11059048 146 18335424564569737087
14395042 70 16335583132680470297
14840074 17 18338245839146663929
15001296 14 18410853291745372517
150020 26 16971382246195270393
15419009 47 18055913182904764174
15975801 100 18050015393489121964
16067690 210 18341341032375157093
161222 10 18334867159318836181
16991981 162 18272374183257092735
20764821 26 18335126596881245371
235170 7 17201344415865742703
437795 70 18200325414917379309
44344687 77 17763180642198724607
463206 1 18409163333630565473
469060 322 15069482603477252275
6700243 42 17487606657956907383

> <PUBCHEM_SHAPE_MULTIPOLES>
667.39
11.73
6.81
2.86
5.6
0.7
0.7
4.08
7.05
5.26
-1.35
-2.76
-1.35
-2.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1346.352

> <PUBCHEM_SHAPE_VOLUME>
390.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$