5367650
  -OEChem-10091912343D

 48 47  0     0  0  0  0  0  0999 V2000
   -6.1382    0.4140   -0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0860    1.0021    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -1.2360   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -0.4843    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.3561   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -1.3707    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -1.1604   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -0.5737    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -0.2900   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -1.4161    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -1.0889   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318   -0.6523    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885   -0.3444   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679    0.9584   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3159    1.6168   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2615    1.1675   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9023    1.5653    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3479    2.2487   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -1.6699   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -2.0746    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.3455   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -0.0381    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.4769   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    0.0782    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -1.7990   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -2.2071    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -1.5774   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -2.0062    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.1393    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    0.2653   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.1092    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    0.5643   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   -2.2659    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -1.8260   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -1.9397    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -1.5099   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -1.3420    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -0.2516    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702   -0.9528   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    1.5992    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    2.6579   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060    1.1317   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    0.5323    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752    2.0669    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2484    2.0672    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4114    1.8039   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2478    2.8457   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759    2.9032   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367650

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 0.28
13 -0.29
14 -0.29
15 0.14
16 0.66
18 0.06
2 -0.57
39 0.15
40 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051E76200000001

> <PUBCHEM_MMFF94_ENERGY>
3.3134

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 9078848372200145440
11315181 36 17632301185881409843
11638347 137 16008742512439571672
12091667 2 18334298678365467475
125118 31 18187088373372862148
13668630 136 10159701283178068598
14251757 52 18408321090743546000
14251764 18 17240204326714094035
14344974 52 18412822513371071501
14428016 248 17240775003735402028
14729087 3 18408323280923704559
15690457 1 7925912560819384464
17093844 174 18260833717880758459
1754911 235 17132116862237183476
1818759 1 7853576833568974704
195137 175 17632304462271206065
20281389 69 18113618954242458030
20621476 66 18334017206713072311
20621476 8 18334299729804182662
21095086 128 10809345550816651217
21150785 3 14979961380603314904
21792934 111 18272926104282442210
22288116 15 17274530015140444095
246663 6 8214146257175838936
328311 84 8070031064889502722
33532 11 9511471009278924436
444735 82 18261679276666835252
59567204 34 18408323259934847013
636775 72 18335701603626303805
636775 8 13973674071419570365
9995097 26 11167936991965859318

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
32.48
1.9
0.88
8.3
0.77
0.07
23.04
2.85
-1.01
-0.18
0.16
0.27
2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.802

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$