24884415
  -OEChem-12282220173D

 35 34  0     1  0  0  0  0  0999 V2000
   -2.0873   -1.0857   -0.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7419   -1.1952    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.4521   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    0.3610   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.6104    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -1.8740    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.1633   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    1.2201    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    0.0191    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    2.6466    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8072   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -1.5708   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -0.8216    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -2.2561    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.8319   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751    0.6165   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    0.3209   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    0.8567   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -0.2484    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.6726    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -1.5091    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.9336    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -1.8075   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -0.1833   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.2263   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001    0.7954    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    1.2504    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -1.0401    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    0.3517    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    3.1217   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    3.2448    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    2.6668   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    1.8771   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    0.4762   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    0.6669    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  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  8  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 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24884415

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
90
111
24
99
48
2
69
58
15
61
97
110
101
79
98
102
12
39
26
81
104
64
57
46
49
107
25
84
20
80
13
108
71
14
76
44
92
8
62
75
77
23
6
66
21
28
91
94
19
67
5
7
43
103
50
59
51
30
78
96
35
54
34
74
29
100
109
88
4
42
89
47
70
72
85
53
32
60
95
36
56
65
106
93
45
9
83
11
17
3
10
37
16
68
22
27
86
33
73
41
38
105
82
18
87
31
40
55
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
017BB4BF00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8784

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18131351959717471390
10912923 1 17821723966756091328
12346645 44 18334292054887385746
12932764 1 17418083343277527838
14123255 352 18410290272724113484
14123255 52 18193838137479351337
14123260 362 18410581660437727444
14445660 50 18187644687290236518
15279308 16 18272656722741783279
15501527 16 18342742905453206192
1741750 31 18270963423479789529
17834072 32 18339361834046681377
1986462 14 18410013251760149758
20112054 60 18412826897398608943
20300324 65 18342451577805466871
20645477 56 18273219685690609667
20645477 70 16702031816416872398
21426921 1 18341048605347976303
22182937 141 18201164260864939505
22485316 2 9655586201512298678
22926399 65 18271805683715048168
2306618 200 17749379378344519759
23380061 127 18410571820504070078
23402539 116 18340480179511966327
23500284 214 18270968934060142857
23557571 272 18202010948867705124
27216 239 18261681385184157649

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
9.37
2.07
0.78
12.89
1
-0.02
3.35
0.19
-3.36
0.23
-0.12
0
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.893

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$