10041593
  -OEChem-06042102473D

 53 52  0     1  0  0  0  0  0999 V2000
    0.8865   -3.2270   -2.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    2.2715   -0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    2.0782   -2.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    2.8735   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    3.2472    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -2.4666   -1.6840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1488   -3.3103   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    2.7503   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    3.3320   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -3.1665   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -2.1228   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    1.5180    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    2.5613   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -1.1217    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -2.1924   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.0102   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.4316    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    2.3384   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.7107    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -1.1079    1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.2768    3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -1.5019    3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -0.1872    3.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    1.9198   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.6243   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    4.2393    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    2.5666    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -1.5470   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -4.3736   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.0736    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    2.0098    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    3.7183    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    4.0795   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -3.8885   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -2.9001   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.1006    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    1.9990    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    2.7354   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.1278    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.1696    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -2.1591   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.2636   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    0.5946    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -1.4482   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -0.9298    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -2.6606   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.2280    3.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -2.0894    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -2.1087    4.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    0.4588    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.3728    3.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.3585    4.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759    1.9928   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 46  1  0  0  0  0
  2 18  1  0  0  0  0
  2 53  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  2  0  0  0  0
  9 33  1  0  0  0  0
 10 15  2  0  0  0  0
 10 34  1  0  0  0  0
 11 16  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10041593

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.68
10 -0.29
11 -0.29
12 0.28
13 -0.29
14 0.28
15 -0.29
16 -0.15
17 -0.29
18 0.66
19 -0.15
2 -0.65
20 -0.29
21 -0.29
22 0.14
3 -0.57
33 0.15
34 0.15
35 0.15
38 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.4
47 0.15
5 0.14
53 0.5
6 0.42
7 0.14
8 0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
3 2 3 18 anion
4 4 5 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
009938F900000013

> <PUBCHEM_MMFF94_ENERGY>
21.1405

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 17260755560172471932
10816530 23 18057020609582234649
10816530 90 17904156514165081191
11244481 83 13802215763763457274
12156800 1 16831990924943612482
13402501 40 18266181625672206124
13965767 371 18055662708790090136
19930381 70 18052536565393928453
238 59 17912359827541537279
35225 105 16449873053401543939
4409770 3 17331154627300002022
58250162 1 15455074240051319072

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
5.92
5.43
2.97
3.57
3.79
2.34
-0.85
0.88
-0.42
-4.27
-2.49
-1.02
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.971

> <PUBCHEM_SHAPE_VOLUME>
276.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
