6436369
 OpenBabel05082101313D

 44 43  0  0  0  0  0  0  0  0999 V2000
    1.2289    0.6824    1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    1.1438    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    1.8787   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.5461   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    1.7245   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.3589   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    2.1394    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    1.0824   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -1.2045    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    2.0526    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -0.9280    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -2.0293    1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -1.4343   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -1.1817   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.4169    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.8874    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -2.5027   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -0.1400   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    2.4983   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    2.4288   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    0.0232   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.7753   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.3445    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    2.6153    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    1.4723   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -0.0017   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    1.2795   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    2.4743    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    2.6328    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -1.8342    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -1.8092    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -3.0965    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -0.9122   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -2.5014   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3521   -1.0991    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -1.6981    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -1.7931    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -2.9332    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -3.2562   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -2.3607   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -2.9165   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -0.0501   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    0.8364   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -0.4174   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436369

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
51
161
95
180
189
174
77
129
184
197
46
82
47
183
212
164
40
98
167
155
67
126
66
12
73
165
127
186
80
135
9
75
125
101
15
196
131
122
143
50
48
148
173
10
153
17
190
85
110
200
166
157
199
152
206
105
136
168
70
87
4
116
171
88
146
156
195
92
104
169
179
71
207
154
144
8
181
59
139
194
192
141
120
96
124
113
86
41
97
34
74
119
21
208
151
69
61
188
215
160
28
19
18
6
1
185
150
79
91
83
176
65
134
210
182
121
170
107
64
203
214
159
123
108
149
78
38
7
204
30
90
145
31
99
132
24
147
133
114
198
84
37
112
44
202
11
58
216
205
201
53
55
102
20
211
162
163
94
193
57
16
27
72
54
177
22
13
213
76
128
60
33
62
49
3
45
93
142
35
191
187
106
89
209
158
115
43
56
217
175
5
39
42
111
25
100
14
138
29
172
63
140
26
52
117
218
118
23
178
103
32
36
109
137
130
68
81

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.14
14 -0.28
15 0.71
16 0.14
17 0.14
18 0.14
2 -0.57
23 0.15
24 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 14 17 18 hydrophobe
3 9 12 13 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623611000000A1

>  <PUBCHEM_MMFF94_ENERGY>
34.2137

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260827116284149627
11543360 7 17748829575117530596
11552529 35 16485549134927163343
12596602 18 16343135969529001419
12670546 177 17313104159105859861
13103583 49 17346052120744765155
13402501 40 18335702784267296763
13464513 79 18337670914074828206
13533116 47 18128254687655631883
13911882 115 18338799025995161192
14251740 57 18120101838811163507
14251764 30 17560254534908579718
14251764 38 9583220739644545091
14252887 29 18202274840322444864
14386348 63 18261384590127414099
14617045 38 18259706679749501515
14957384 54 9222938224099794718
15342816 4 17749094608690387233
15635459 17 18410851070999120291
17357779 13 18333737943923821435
17980427 23 12542342971752399204
192875 21 13118268249255639532
20403669 9 18335132116347009891
20645477 70 17915714570709587773
20871999 31 17676487233490611109
21713013 43 18262516975123663508
221490 88 18272086038121681496
2215653 11 18338222826769206423
23557571 272 18259977176077828721
2838139 119 16154008863277493878
2871803 45 18333445439397254387
329604 57 18335144185120682998
3323516 105 18413385441063900040
3737641 26 18200328605894249662
43658 37 7925916980472639817
4921388 177 18188778214837619813
5352402 22 18131353028984752559
7987 15 17415853400726232662
8217 86 18337403707095708078
9795274 37 17979356356888740158

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
10.41
2.79
1.51
3.85
0.14
-0.04
7.5
-1.49
0.44
0.18
-0.13
-0.08
2.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
689.652

>  <PUBCHEM_SHAPE_VOLUME>
220.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
