53481669
  -OEChem-10181914373D

 51 50  0     1  0  0  0  0  0999 V2000
    1.5985   -0.2347    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.0906   -0.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.7892   -0.5725 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8875    2.0367    0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.2506   -0.3495 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5796   -0.7179   -0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8608    0.1305   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -2.6184   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -3.0898   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -2.6067    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.6246   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.4875    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    2.5713   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081    0.6874    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    0.0476   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.1041    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741   -0.2509    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5018    1.0278   -1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    0.4422    2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -0.0047    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665    0.3460   -2.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.5443    2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -0.5709   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -0.1830   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    0.0236    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -3.7100   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -2.2246   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -2.2214   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -2.9949    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -4.1398   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -2.7858   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -3.6917    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -2.2884    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -2.1083    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    1.7627   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    1.9799    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7580    1.5339    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    1.1139   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9730   -0.3818   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -0.7860   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.1325    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738   -0.6521    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    0.6103    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600    1.8605   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    1.4515   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    0.8960    3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -0.5146    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2787   -0.0614   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -0.4733   -3.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6585    1.0629   -3.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.0687    3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  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 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53481669

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
57
96
43
37
42
165
112
124
121
34
178
25
50
46
161
59
104
40
98
61
153
54
100
23
110
169
164
131
179
105
84
82
170
51
118
143
172
69
86
146
174
154
48
97
134
145
5
8
68
103
157
120
95
71
22
168
62
65
39
9
70
166
83
125
133
180
33
101
108
16
21
14
53
141
11
76
151
115
47
171
73
77
44
135
130
28
78
177
4
92
88
93
66
67
32
26
147
87
15
75
117
139
6
31
38
150
167
74
175
113
122
129
72
162
18
56
99
94
45
17
136
158
132
24
52
127
128
119
155
102
49
7
79
148
152
58
89
64
156
29
109
181
81
85
2
27
36
144
30
111
41
10
90
173
60
138
137
13
106
176
126
91
19
116
163
140
159
35
20
107
80
12
142
63
182
1
55
160
114
149
123

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.5
11 -0.11
12 0.71
13 0.91
16 -0.14
17 0.14
19 -0.29
2 -0.57
20 -0.15
22 -0.15
3 -0.9
4 -0.9
43 0.15
46 0.15
47 0.15
5 -1.01
51 0.15
6 0.78
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 13 anion
5 14 15 17 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
033010C500000003

> <PUBCHEM_MMFF94_ENERGY>
46.2691

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
11475781 23 17313097528224857549
11823591 26 18340772667296357832
12616971 3 17916041070287008779
12661589 4 15123509198787853460
13422730 153 18202284688671788220
14251732 14 15626227939799981793
14251764 30 12103850081342949241
14767858 380 17775568675808301785
16079462 125 17749110006522624697
20157964 124 18408889529243223745
20645477 70 18266761132914717658
21033648 29 17240492407429302665
21403212 168 18408598189728915320
21585481 104 18267855096505278101
21859007 373 17022892415803604543
21968339 14 18410004446903483384
23559900 14 17313683554647468938
268830 7 18268451056706417793
328310 1195 18186802504512907573
474 4 18268165295763788856
5104073 3 12468651559581036745
59682541 52 18043796603858799175

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
17.29
3.18
2.34
23.2
0.48
-0.04
7.99
10.78
-9.14
1.08
5.98
0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.613

> <PUBCHEM_SHAPE_VOLUME>
261.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$