183135
  -OEChem-05112406453D

 55 54  0     1  0  0  0  0  0999 V2000
   -4.4125    0.9862    0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.3050   -1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    3.5230   -0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.0756   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6221   -1.0697   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    0.5239   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -1.7052    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3027    1.5162   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -2.6896    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -2.6418    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    2.9975    1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    3.3965    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -3.6274    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    1.9335    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    2.2502    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -2.9948    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    0.6597   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    1.8015   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -2.8488   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -3.4099   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.4957   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -1.7016   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    2.3672   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.5787    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -1.8619   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -0.5525   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    1.0480   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4263   -0.2768   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -2.2269    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -0.9192    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5633    1.8904   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    2.3769   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920    1.0420   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -3.5416    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    1.4182    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -1.7936    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    3.8971    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    2.6201    2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    4.1445    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.8960    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -3.9974    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -4.4986    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    1.6909    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    1.0134    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    1.7718    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.1625    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.0049   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    0.3430    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    2.2853   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836   -3.6585   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -2.5626   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -4.2496   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.3211   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -1.8797    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    1.5834   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  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 24  1  0  0  0  0
  5  7  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 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  3  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  3  0  0  0
 15 45  1  0  0  0  0
 16 20  2  3  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  3  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
183135

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 -0.29
12 0.14
13 0.28
14 0.06
15 -0.29
16 -0.29
17 0.28
18 -0.29
19 0.28
2 -0.65
20 -0.29
21 -0.29
22 -0.29
23 0.66
3 -0.57
34 0.15
35 0.4
36 0.15
4 0.28
45 0.15
46 0.15
49 0.15
52 0.15
53 0.15
54 0.15
55 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
3 2 3 23 anion
4 11 12 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002CB5F00000005

> <PUBCHEM_MMFF94_ENERGY>
9.9789

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12100795 323 17475232878424256176
12769317 202 18409448081166568690
12788726 201 17977669706041006775
13402501 40 18337678623910422158
14251757 17 18338525264516191227
14428016 6 18341324565903196567
144659 39 15069717761573921751
14931854 50 18265910059707391222
17093844 170 18337109068323757832
20621476 13 18341338902398567946
238918 7 18197205056863173400
3014063 31 18410863122692956094
3298306 158 18339357577770449179
445580 2 18339927137794356326
5047190 48 17544479016740464476
508706 21 18044939214771318419
532947 4 18410569604807263115
550186 83 16443059504282217108
6433294 58 18411703140917947212

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
11.23
5.8
1.64
13.71
1.07
0.07
-3.49
-5.76
-3.97
1.72
0.21
-0.03
3.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.43

> <PUBCHEM_SHAPE_VOLUME>
280

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$