8048
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -2.9437   -0.8978   -0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    0.9357    0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    1.8897    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.1504    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    0.9476   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.5755    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -0.2426    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    1.6740   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -1.1973   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    1.1059   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -2.3203   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    0.3971   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -1.6780   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -2.3400    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    2.7591    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    2.2894    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    1.8634    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.3622    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.5263   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    0.5966   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.2075   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.0821    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.8296    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.1318    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    2.1754   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    2.4345    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -0.6457   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.6245   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    1.9009   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    0.4134   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -1.9232    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -2.9918   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -2.9102    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -2.4420   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748   -1.0771    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -2.9349    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -1.5928    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.9931    1.6115 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 12  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  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  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 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8048

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
13 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00001F7000000036

>  <PUBCHEM_MMFF94_ENERGY>
5.4512

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17821737147726022796
117890 22 18341336694326533015
12006461 19 18411136969475342253
12596602 18 15051724313461436126
12633257 1 17346048882186631567
13255334 9 18409732880621883818
14123255 352 9367343721773864954
14251705 54 18200597995228284174
14251710 61 18410294735099915518
14251731 5 18410296934091717378
14251751 18 18261106345161646202
14251764 30 17532675596624127771
15239191 94 18271805760839492350
17834074 16 18410572928663635234
18915474 69 18113903796647569590
19107657 162 18191298493315226513
193927 3 17917157096338357206
19422 9 18412547647326195053
19782 4 10737287974111443518
20281475 54 18412267229117050540
20403669 9 18413392024874673462
20645477 70 18200578298038454501
20693207 138 18334856130137868172
21713013 43 18113613473980220086
221490 88 18410014360072409722
231179 274 10881405314250744540
23503958 8 18412549842291490089
23557571 272 18115286977770140493
23590187 39 18409731793725762458
4259306 186 18338791316444722343
633830 44 16370733612327839156
7062679 13 18408884044649770490

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.6
2.59
1.11
4.28
1.23
-0.09
7.7
0.84
0.32
-0.34
-0.24
-0.11
1.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.002

>  <PUBCHEM_SHAPE_VOLUME>
175.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
