5352830
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    1.9310   -0.5672   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.1707    1.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -0.2609    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.1728    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    1.1914    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.1184   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.9254   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    2.0913    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.7284   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    2.3968    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -1.5940   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.6688   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.4124    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -2.7057    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.6133    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.3280    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -2.2013    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   -0.8708    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    1.3029   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    1.5441    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.1303   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -1.7931   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    2.6855   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.0049   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.5084    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    2.6747   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    1.4216   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    3.0811    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -2.5708   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -1.7001   -2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.8948   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    0.9706    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.5373   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.5226    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -3.1816   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -3.3771    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352830

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
12 0.28
13 0.66
14 0.06
2 -0.57
25 0.15
28 0.15
5 0.14
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0051AD7E0000007B

>  <PUBCHEM_MMFF94_ENERGY>
17.4483

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18202283572249323005
12670545 2 18200876283565614357
1420 336 18191031092603752499
14251711 518 18412272726416486279
14817 1 14347756642369381061
17954114 43 17684346731268029839
18981168 100 11747486152078085037
19777482 4 17981291570272676663
20606313 34 18265329508587275199
20871998 184 17327182048527300876
21634736 98 18191606180641056934
23419403 2 17037186109972699760
23598291 2 18193291697052648827
23598294 1 17845117137030211513
2897 32 18336559307671518560
3323516 105 17688873459790635771
6338986 31 18342442751747776749
81228 2 17903338334635531323

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.69
3.16
1.48
1.2
0.08
0.24
-2.41
0.59
-1.29
-0.14
0.36
-0.17
-1.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.988

>  <PUBCHEM_SHAPE_VOLUME>
173.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
