1444
  -OEChem-04192415253D

 51 51  0     1  0  0  0  0  0999 V2000
    1.1182    1.5178    2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -1.1817    2.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149   -3.4208    1.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    1.2801   -0.9296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0227    0.1437   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    1.5843   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    0.9131    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    1.3759    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    1.9691   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    0.9605    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -1.1464   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.4809   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    1.9748   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    2.8880    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292   -0.3860   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -3.0395   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -1.7385   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    2.2339   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    2.6254   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -2.9379   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -1.9443    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -1.8626   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.2900    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    2.1824   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.0824   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    0.4969   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    0.6428    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100    2.2395    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    2.1530   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.7435    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    0.2947    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.1891   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -1.6500   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    2.1097   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    3.9291    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    2.7921    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -0.2229   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8982   -0.0966    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -3.7584   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -3.4604   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.2661   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    2.1147    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    2.7715   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -3.9345   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -2.6418   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.9375   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -1.9187    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905   -2.0621    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -2.1982   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6219   -2.4614   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.4034    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 23  1  0  0  0  0
  2 51  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  3  0  0  0
  7 10  2  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  3  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  3  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1444

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.14
11 -0.29
13 -0.15
14 0.14
16 0.14
17 -0.29
18 -0.15
19 -0.29
2 -0.65
21 0.06
23 0.66
27 0.15
3 -0.57
30 0.15
33 0.15
34 0.15
4 0.28
41 0.15
42 0.15
43 0.15
5 0.14
51 0.5
6 -0.12
7 -0.29
8 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
3 2 3 23 anion
4 16 17 20 21 hydrophobe
5 4 6 7 8 10 rings
5 9 12 14 15 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000005A400000001

> <PUBCHEM_MMFF94_ENERGY>
19.1804

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17127040588576361720
13402501 40 18343026626834664047
14178342 30 18340202973469308853
14251745 187 18338249184224099701
14251757 17 17918002658880843559
14251764 3 18059289976069804305
15664445 248 17824840952539504997
17093844 170 18412266129352150597
20567600 347 18334577893292042457
20691752 17 17677624063878348909
20905425 154 18339358548622715407
21857420 4 14897442216837614023
238 59 18048058292935449024
238918 7 18201997771934843638
3052486 1 18260267460090102741
3323516 105 18059580143991958181
35225 105 17750787938391490431
57091435 65 18117833309582349915
59755656 215 18341895186778777285

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
7.61
4.3
1.93
8.64
1.93
0.6
-2.4
-1.14
1.65
0.09
-1.74
1.03
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.127

> <PUBCHEM_SHAPE_VOLUME>
269.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$