153
  -OEChem-04162401353D

 33 34  0     1  0  0  0  0  0999 V2000
   -4.1773   -0.7284   -0.3317 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.1536   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.2425    2.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    2.9731   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.0125   -0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    0.4247    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -1.7481    0.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638   -1.3603   -1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.5198   -0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -2.3125    1.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -0.0842   -1.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    1.9268    0.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4848    1.8392    0.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7730    1.2053   -0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4135    0.5771   -0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0538    0.6086    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.8143   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -1.4473    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.9235    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    2.9535    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.8039    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.8722   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    0.7700   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.3900    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.1553    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.3830    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    3.7600   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.4481    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -2.4638    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    0.7389   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623   -0.3167   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541    0.2450    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670   -2.3772    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
36
104
159
51
156
123
137
83
47
37
162
189
114
93
66
120
144
127
101
14
97
165
31
22
145
99
17
174
54
57
42
44
153
63
171
50
187
168
1
6
89
106
64
107
39
130
46
105
28
129
81
33
138
121
87
149
141
154
102
13
112
65
34
48
122
184
5
111
135
62
183
43
117
161
15
23
152
45
91
40
77
96
134
164
21
88
133
155
12
169
103
108
8
52
181
148
160
29
7
132
177
78
2
73
67
94
92
173
143
24
109
170
79
136
180
116
115
100
20
146
30
126
158
16
19
72
147
185
49
18
186
11
140
61
76
110
38
75
172
179
142
175
27
74
82
4
3
68
119
131
118
55
32
59
113
167
150
95
176
85
58
163
188
86
182
84
80
71
25
35
151
90
70
69
128
26
166
98
157
41
178
9
10
60
56
53
139
125
124

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.57
11 -0.88
12 0.28
13 0.28
14 0.28
15 0.54
16 0.28
17 -0.07
18 0.04
19 0.08
2 -0.56
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.4
32 0.5
33 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 9 10 18 cation
4 1 6 7 8 anion
5 2 12 13 14 15 rings
5 9 10 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000009900000024

> <PUBCHEM_MMFF94_ENERGY>
3.4909

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.085

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17385449820884624854
11578080 2 18196633147746116488
11806522 49 18410857668205777076
12553582 1 18337671923397540987
12824470 246 18339360760356832217
13533116 47 18269832194273244143
13955234 65 18195808698666134705
14252887 29 17918277537041073078
14576447 43 18409168801134034582
14787075 74 18200872997873811512
15188451 53 16343120512311072855
15342816 4 18338802213109061702
15375462 189 18409732824401920907
1798214 20 18409163290469519063
18186145 218 17458339780265077093
18222031 100 17846775200316672711
200 152 17969225542976142962
20281475 54 18335420123541495333
20291156 8 18341048519163702702
20388580 30 18413106169136393460
20645477 70 18341327902997651943
20671657 53 18335985289587310708
21250096 35 18342454816321655651
21452121 199 18340474625665519873
21452121 71 18335992982126977724
221490 88 18189343518512240643
2255824 54 18338237175405882468
231179 274 9511465528130183602
23419403 2 17841960396049819032
235170 7 16443062781596029607
23526113 38 16805611343354853824
23559900 14 18335131046958097389
23596394 208 17968082140808388271
2838139 119 14924804452800243262
3323516 105 18041001782037955979
46194498 28 16660935490543610383
4990 188 15502380015003640015
5104073 3 17988364871125478747
7970288 3 18272930488168627143
94968 8 18408885131307683686

> <PUBCHEM_SHAPE_MULTIPOLES>
338.83
8.87
2.49
1.25
8.74
0.66
-0.18
-6.05
2.06
-1.4
-0.41
-0.02
0.02
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.627

> <PUBCHEM_SHAPE_VOLUME>
199

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$