6536347
  -OEChem-12282200403D

 29 28  0     0  0  0  0  0  0999 V2000
   -3.8221    1.0905    0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.3799   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    0.0458   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    0.0028    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    0.3698    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.1218   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.5775    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -1.7652    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.0788   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.5667   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    1.5798   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.6546   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    1.0315   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -0.7121    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.8874    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    1.3554   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274    0.4261   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -0.8422   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -1.6618    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -1.7546    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -2.2064    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -2.4491   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -1.6563   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.2079   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   -0.3339   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    2.0672    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    1.8704    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    1.9986   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278    1.1133    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6536347

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
94
9
83
25
65
29
55
22
54
89
77
41
14
47
30
12
95
38
43
88
92
50
84
48
74
70
45
78
64
85
67
19
35
57
39
76
5
66
27
28
90
21
10
96
33
58
75
37
81
8
20
71
3
11
73
42
16
59
49
56
80
32
15
53
26
1
62
63
6
72
79
60
87
4
40
69
31
93
61
36
23
13
46
52
24
17
68
86
82
51
34
7
44
91
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.14
16 0.15
19 0.15
2 -0.28
29 0.4
3 0.14
4 0.28
5 -0.29
6 0.28
7 -0.29
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
3 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0063BC9B00000002

> <PUBCHEM_MMFF94_ENERGY>
10.8455

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 17346880061358091849
11031198 65 16950565454586688010
11062470 55 17847058891417314900
12251169 10 10809351035437075598
12815109 37 15985099691868353278
12897270 3 18335700568121635290
12932764 1 17530953700920866890
13214271 11 14634866448937904487
13380535 21 17894631448147657171
13549 16 17489868206939145319
14252887 29 11527954486579653124
14993402 34 18259696805387228621
15775835 57 17458061569131176094
170605 34 15647049335512557522
177051 138 10447933888138160616
17834072 14 12175620659527096131
18186145 218 18334007298397171396
190213 19 18341890805294982377
20201158 50 18059860549785653710
20211469 26 12607406585046726651
20279233 1 17274816995711339362
20281407 28 16128658557003967222
20645477 56 17968093157478694980
20645477 70 17775570827745101646
20653085 51 17895482526213797072
20671657 53 15123788495984048747
20871999 31 18263927802997775454
21119208 17 18413672400792800206
21501925 9 11959729369780791050
22485316 2 16343978109515198958
23402539 116 18271237231887337156
3248919 1 18272647978462428298
581208 293 11024106555826839508
93112 12 18411138065013684758
9882013 296 11386372542886458958

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.71
1.3
1
0.39
0.09
0.03
-1.45
1.83
0.05
-0.15
-0.02
0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.666

> <PUBCHEM_SHAPE_VOLUME>
139.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$