6433547
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -1.3334   -1.1439   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    0.1034   -0.1227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2703    1.0681    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    1.3797    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    0.6682   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.1383    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586   -0.1008    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    0.0522    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -1.2295    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    1.2865   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -1.0145   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -1.2077    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    0.6389    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    2.0172    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.8570   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    2.0976    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    0.6489   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.6923   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.0521   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.7810    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    0.7593    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -1.6500    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.9593   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -1.5792    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.1921   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    1.4844    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.2036   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.6511   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -0.3471    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.9771   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -1.2341    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -2.0984   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6433547

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
12 -0.3
2 0.42
20 0.15
21 0.15
24 0.4
31 0.15
32 0.15
4 0.14
6 -0.29
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
1 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00622B0B00000073

>  <PUBCHEM_MMFF94_ENERGY>
30.3548

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10087643697624463347
12032990 46 18411421721717743747
12186901 62 17241036622814513319
12251169 10 14836401445308733273
12932764 1 17386000637719146936
13296908 3 18334851710410882896
13690532 89 18342176687235225371
14251710 61 18342181025094347470
14252887 29 17489595537062395862
14350574 20 18333740113124879122
15375462 189 17846776338519857648
15477762 27 18408606942439701950
177051 138 18343021077794972010
17846911 113 8358259228574095751
18186145 218 17894625941967687920
19422 9 18413114960955540929
1986462 14 17894909585886812100
200 152 18411980256260103474
20112054 13 10952048948698106072
20201158 50 18411700959037877882
20281475 54 18342175630625713263
20645464 45 13542459856388826909
20645477 70 18411417310638891078
20671657 53 18336267838980987484
20871999 31 17821727204343930517
21119208 17 16732702752881018183
22169311 14 12751240307026028492
22485316 2 18341330080361311345
23402539 116 18131344181125237110
23500284 214 10807939284156012127
23557571 272 17603856844981000317
58051976 100 18338237037967123708

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.1
1.47
0.92
2.37
0.01
-0.26
-3.55
-0.33
0.38
0.05
-0.48
0.21
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
452.044

>  <PUBCHEM_SHAPE_VOLUME>
150.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
