6050
  -OEChem-09042103243D

 47 46  0     0  0  0  0  0  0999 V2000
    1.4103   -0.7603    1.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.9435    1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.9374    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.5604   -1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    2.7819   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -1.7017   -0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -0.2881    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.9534    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -1.3940    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.8186    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.3820   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016   -2.5469   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    3.7726    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -0.6162    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    3.6690   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -0.8043   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    2.7977    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.1567    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315   -2.9522   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    2.2877   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -0.2869   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    0.0067   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.7237    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    1.3472    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.6630    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -2.3178    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -2.4806    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -0.9252    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -3.4401   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -1.9033   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    4.7802    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    3.6040    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    0.4505    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -1.1417    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    4.4210   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    3.8855   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.8666   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -0.2804   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -2.0750   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -3.6242    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.4728   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    2.0240   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    1.5174   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    2.2637   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -0.8190   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309    0.7817   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9182   -0.4305   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6050

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.06
11 0.66
13 0.06
14 0.06
17 0.66
18 0.66
2 -0.43
3 -0.43
4 -0.57
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000017A20000000C

> <PUBCHEM_MMFF94_ENERGY>
14.1224

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18262243214076943270
11578080 2 17315380225743061227
12617007 42 18411409605731091779
12788726 201 18045499716487931946
13004483 165 18266168440618908042
14508225 48 18337677399865770290
14556957 393 18045529464032213718
15163728 17 17316203824261081341
17539 30 18051974719067637000
1813 80 18341045233524491970
23114952 82 18263078980316057153
23402539 116 18194690271801946370
23419403 2 18128792206432674736
23559900 14 18341883135095795827
340366 18 18272358798526022223
46194498 28 18337095857194110503
5104073 3 8861217556617863062
57262259 84 18127128563418758178
59682541 52 18340756157336239671
7164475 11 17975973159794663978
7471813 234 18412268311511885710
81228 2 18123768460332288546
9925002 15 18124617296252309928

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
9.76
4.72
1.61
11.1
5.13
-0.12
-9.51
5.79
-6.78
1.28
0.15
0.4
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.952

> <PUBCHEM_SHAPE_VOLUME>
242.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$