131751920
  -OEChem-09042107253D

 47 47  0     1  0  0  0  0  0999 V2000
   -1.3398   -1.1682    0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -1.8533   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.8606    0.2967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0985    1.2330    0.6178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9364   -0.3174    0.6927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5085   -0.1199    0.1774 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391    2.2027    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    2.3971    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.4408    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    0.7356    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -1.6631    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    0.8806   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.4847   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    2.7181    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -2.6399    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -1.9695   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.7412   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -1.9586   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -3.0046    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    1.2166    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.3279    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -0.1422   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    3.0471    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2609    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    3.3400    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    2.5348   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    0.6076    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.7266    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    1.5880    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -0.1925    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.0430   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141    0.6091   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    1.5346   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    2.3773   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866    2.7608    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    3.6252    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    2.7506    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -2.2328    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -2.8539    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -3.5916    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -2.9461   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -1.3412   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    0.7823   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    0.5846   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -3.6298    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -3.6392   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -2.5272    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751920

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 -0.28
12 -0.29
15 0.14
16 -0.3
17 -0.3
18 0.66
19 0.06
2 -0.57
3 0.14
31 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.14
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
3 9 13 14 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
07DA5FF000000002

> <PUBCHEM_MMFF94_ENERGY>
57.3226

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334013874493411050
10353120 184 18122913297846720406
104564 63 18338525264732306063
10967382 1 18195804059694837745
11206711 2 18264773336007955044
11578080 2 16987138643285001875
12423570 1 17749941151382410704
12553582 1 18194125350585143187
12596599 1 17483407695690055079
13140716 1 18340198712750851944
13172582 1 17835230152110253371
13380535 21 18338529559536013337
14178342 30 18411692210110433672
14181834 199 18120356675904045956
14614273 12 18262507195435683429
14761567 1 18413106134734638848
16945 1 18412827966914589656
18186145 218 18048316648256400725
20511035 2 18191876616997844529
20600515 1 17836913513403668634
20645476 183 18117292358277104943
20671657 1 18263929847618226184
20739085 24 17690311238178290425
20905425 154 18412549833559468374
21421861 104 18113610192810433411
21501502 16 18408319964850496275
22182313 1 18059860597119574878
22802520 49 18131362885960986334
2334 1 18410571781891601539
23402539 116 17911229847900825988
23419403 2 11451071342355815244
23557571 272 18273496780085554114
23559900 14 18271817787913998844
2748010 2 18125430058440754288
3060560 45 17475213074351692751
589210 1 18410007723915719603
6443956 14 17763183936095014911
81228 2 18336829818097752825

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
4.9
3.66
1.4
0.29
1.69
-0.45
-1.14
-0.64
2.01
0.54
-0.62
0.01
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.31

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$