16063533
 OpenBabel05082101323D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -4.0673    1.7008    0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    0.4820   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -0.8319   -0.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7966   -1.8611    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.2771    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -0.7181    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.0030    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.5311   -2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    1.7659   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -1.1177   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    1.3752    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -0.4227    0.1215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3902   -0.3119    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136    1.1071   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.9727   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -1.1878   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -2.4340   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -2.5706    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -1.3893    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.5997   -2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    1.4003   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -0.3626   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    2.6476   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    1.7689   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    1.9308    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -0.8710   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -2.2079   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -0.6902    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    1.8376    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    1.0064    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    2.1462    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.2568    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.0335    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    1.4100   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    1.5426    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -2.0625   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -0.7285   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268   -0.5611   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    1.4396    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  6  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  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 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  1  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16063533

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
13 -0.3
14 0.28
19 0.15
2 0.14
3 0.14
32 0.15
33 0.15
39 0.4
4 0.14
5 -0.28
6 -0.28
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 15 hydrophobe
3 2 8 9 hydrophobe
5 2 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00F51C2D00000059

>  <PUBCHEM_MMFF94_ENERGY>
40.6928

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18272369771681789472
10922523 26 18261954025180719975
10980938 120 18260547809685161367
11086676 242 17458624480266556580
11715629 250 18342175574817531789
12162725 195 18333732429301714583
12491281 212 18261122884684622139
12932764 1 18200888330548212363
13296908 3 16343710919583981479
13571099 52 18412262860982056946
14144814 61 18409166614916435963
15442244 35 18266456503674062995
15775835 57 18412827984030758985
16945 1 18263935495236411311
18186145 218 17822013069025403579
20559304 39 18334296495571995685
20671657 53 16126720079418285884
21501502 16 16806737384937588610
22169311 14 13840256001124509405
22854114 111 18410011052588960651
23402539 116 18267006418834426711
23557571 272 17704072923637784241
23559900 14 17274545321871214302
2748010 2 17316455342072939438
296302 2 17418092147844005121
3248919 1 17894634776973898107
3286 77 18261666073403818013
474 4 17894632586471849469
5337951 7 17386014948682059010
57812782 119 17603578651696478243
7364860 26 18201157659500101142
7832392 63 18339364050639696101

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.8
1.76
1.3
5.76
0.24
0.26
1.41
-0.43
-0.02
-0.08
-0.82
0.17
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.892

>  <PUBCHEM_SHAPE_VOLUME>
183.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
