29933357
 OpenBabel05082101323D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.8673   -0.7257   -1.7316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.5874    0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    0.4626   -1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    0.7482   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -2.0501    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -0.9881   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -1.8388    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -0.1149    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    1.7272    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.0259    2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.4887   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    0.5161   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    2.3882    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -2.0395    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -3.0365    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -2.6195    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.9197   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.4117    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    1.4955    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -0.9289    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    0.8324    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.0864    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.0751   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    2.0410    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    2.2678   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    3.4650    0.6085 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  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29933357

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.18
11 0.66
12 0.23
2 -0.43
23 0.15
3 -0.57
4 -0.57
5 0.18
6 -0.14
7 0.28
8 0.05
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 4 6 8 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
01C8BF2D00000084

>  <PUBCHEM_MMFF94_ENERGY>
20.6258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17544771478332669275
10702982 57 14678553035169486664
12423570 1 11237238122932282834
13839132 238 18341344300839779574
144361 1 16691016126654841997
14817 1 14462703754039595542
15557651 10 17632027428222269558
15775835 57 17603881021414849212
15881359 60 17124482020343347935
16945 1 18343016726608037762
17834069 17 14059006128630247174
19837323 101 18049760426965840910
20082192 1 17605002403126749031
20511035 2 17114946587477470385
21922407 69 18187374172753658129
22802520 49 17914363249596675558
230 275 18123466086028754177
23419403 2 16386975761196452118
25610 171 18342169024612532555
430814 3 17391398105786991925
44249140 249 16415190174526314645
5084963 1 18270392768117694734
549884 4 17485658047951620097

>  <PUBCHEM_SHAPE_MULTIPOLES>
254.66
3.06
2.16
1.65
0.13
0.25
0.04
0.59
0.07
0.94
-0.37
-0.92
-0.05
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
499.258

>  <PUBCHEM_SHAPE_VOLUME>
154.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
