111299
  -OEChem-06042102383D

 39 39  0     1  0  0  0  0  0999 V2000
    0.0949    0.9025   -1.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    3.4965    0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    3.0117   -0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -0.0256    1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.5401    0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.2041    0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    0.5312   -1.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    1.2958   -0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9922    0.2107    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.7350   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    0.9454    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.7378   -0.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2510    1.0132   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -1.1874    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    2.6711    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -1.8601   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -1.7724    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4004    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -3.1517   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -3.0640    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -3.7535   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    1.1821   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    0.3032    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    0.3652    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.5236   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -0.2154   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    1.8788    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.1211    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    1.6875    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    1.3235    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792   -1.3984   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -1.2461    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -0.3249   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    1.2861   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -3.6884   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -3.5327    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -4.7590   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    4.3683    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.7688    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111299

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
126
106
85
140
168
170
192
154
104
46
201
29
120
71
84
61
131
6
117
183
72
194
153
36
162
127
144
23
138
34
160
63
41
75
95
196
175
57
69
134
13
115
180
54
30
91
119
103
130
92
198
45
37
2
135
208
97
139
70
48
157
9
186
16
197
203
24
107
8
146
96
207
66
167
166
68
53
35
94
3
52
58
50
176
145
82
184
179
137
105
44
79
39
164
87
112
193
98
62
209
161
89
111
26
148
185
123
10
204
47
81
22
38
109
129
31
205
121
93
77
169
51
206
27
159
132
19
200
17
14
80
173
67
88
59
60
42
158
11
191
187
33
152
83
142
43
182
64
156
188
165
133
147
118
20
25
32
122
12
86
65
49
110
190
28
125
4
171
202
99
149
124
55
177
195
78
151
76
181
141
174
56
150
143
5
136
108
113
178
199
74
40
102
155
73
18
100
189
172
114
90
163
128
15
21
116
101
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
11 0.06
12 0.33
13 0.57
14 -0.14
15 0.66
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.65
20 -0.15
21 -0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.36
34 0.36
35 0.15
36 0.15
37 0.15
38 0.5
39 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 15 anion
3 4 5 18 anion
6 14 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001B2C300000001

> <PUBCHEM_MMFF94_ENERGY>
36.5784

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.942

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917993880115500292
10616163 171 18337399339372528214
11552529 35 18411698820376019964
12500047 106 18411702045654067260
12523318 42 18342444976693797968
12553582 1 18193282011996731586
12633257 1 17916886710286547657
12788726 201 18337396044763002691
13004483 165 18125713737078358279
13583140 156 17703777125087559816
13631057 29 18120098531522100612
14081887 123 18342165717835874362
14251757 5 18339091470355249432
16752209 62 18336536183662503715
17913733 40 17910974448072224457
20554085 129 17983273960016027945
20602899 9 18045472306233106173
212916 134 18197486333881602553
21452121 199 17906730658767226429
23559900 14 18196366133675871264
23598288 3 18044403684036522029
23728640 28 18409172112490522875
257057 1 17980762963315252765
3027735 51 18342449340328537599
463206 1 17687182410475028290
532947 4 17692534412129230479
5924683 9 18341885329311919778
9862522 239 18042962073963475037

> <PUBCHEM_SHAPE_MULTIPOLES>
392.86
8.73
4.33
1.29
13.75
0.16
0.02
0.86
0.07
-6.41
-0.28
0.7
0.22
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.283

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
