5471086
  -OEChem-04242408053D

 77 77  0     1  0  0  0  0  0999 V2000
    3.4449    2.8621    0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -0.7529   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    2.6941    1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    4.2885    1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    1.6008   -0.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0364    1.3206   -1.3738 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8532    0.5626    1.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5517    2.0681   -2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -0.7507    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.5555   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.9750    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -2.0478    1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8537    1.6540   -3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -3.1063    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -2.5115    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -2.6974    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -2.8370   -1.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7399   -3.8342   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -3.1542   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -2.4492    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -3.3600   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -2.6609   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -3.3264   -2.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -1.5139    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -1.3944    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    2.2147    0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4097   -0.2486   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.9336    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    3.2580   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   -2.7288    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    4.5745   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    4.8749    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    3.9369    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    1.7449   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    0.2529   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.3752    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    3.1500   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    1.8725   -2.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    1.1390   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    2.6228   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    1.0682   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    1.1938    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.1799    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450    1.8676    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -1.8216    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    0.5703   -4.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    2.1313   -4.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    1.9606   -3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    3.5422   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -4.0135    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -2.7322    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101   -3.3873    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -2.7145   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -1.9049   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -4.8078   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -4.0068   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -3.3282   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -2.1595    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -1.6486    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -3.3566    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -3.2117    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -3.5895   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -4.2968   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -2.6131   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -3.4384   -3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7329   -0.6857    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -1.0393    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    2.0344   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -0.2348   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    1.0239    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    3.3707    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    2.9610   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -3.4772    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385   -2.5911    2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763   -3.1245    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    5.3022   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    5.8390   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 49  1  0  0  0  0
  2  9  2  0  0  0  0
  3 26  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  2  0  0  0  0
 15 53  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 54  1  0  0  0  0
 18 21  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  2  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  2  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  2  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 31  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  2  0  0  0  0
 31 76  1  0  0  0  0
 32 33  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5471086

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
12 0.2
15 -0.29
16 -0.14
17 0.14
18 0.14
19 -0.15
2 -0.57
20 0.14
21 -0.29
22 -0.29
24 -0.14
25 0.14
26 0.42
27 -0.15
28 -0.29
29 0.14
3 -0.43
31 -0.29
32 -0.14
33 0.71
4 -0.57
49 0.4
5 0.28
53 0.15
57 0.15
61 0.15
62 0.15
69 0.15
7 0.06
70 0.15
76 0.15
77 0.15
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 23 hydrophobe
1 30 hydrophobe
1 4 acceptor
4 17 18 21 22 hydrophobe
6 3 26 29 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00537B6E00000002

> <PUBCHEM_MMFF94_ENERGY>
61.865

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 17905600004342331962
10928967 22 18269287913730256049
11513181 2 18343018866146025102
12107698 1 18260552173852495907
12788726 201 18192731126522029508
12978246 48 18267026063645248649
14394314 77 18267869565774720265
14950920 106 17967810527008933763
15001296 14 18408041801425394513
15274700 259 17968639585837719455
15274700 34 18117295657809722329
16067690 210 18051435133673133388
17818456 19 18411416198495445686
20764821 26 17689992762041889696
338550 245 18334580126986285758
3388396 114 18052239976221438756
354706 109 17834081209604089585
373842 8 18335702702957706381
463206 1 18265615574984596699
5109719 28 17401492542603569329
653340 110 18341313566359874920
6608658 132 18055344992642472294
9982175 69 17833258728141732405

> <PUBCHEM_SHAPE_MULTIPOLES>
655.65
12.16
7.63
2.52
2.47
5.19
-2.11
-3.01
2.8
-6.93
-0.24
1.45
0
-2.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1296.964

> <PUBCHEM_SHAPE_VOLUME>
389.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$