5352250
  -OEChem-05162401453D

 51 50  0     0  0  0  0  0  0999 V2000
    1.8794   -0.0817    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -0.9915   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -0.5905   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -0.5012    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764    0.3004    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -1.4320   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399   -0.2276   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -0.9701    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728    0.6835    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -1.9417   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    0.2165   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284   -1.5117    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3852    1.1328    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966   -0.2084   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288    0.8603    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8921    2.1638   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231    3.0989   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.9371   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -0.0319    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -1.0277   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -2.0137    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -0.6230   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -1.6164    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -0.4454    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    0.5122   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    0.3497    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    1.3217   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325   -1.5109   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   -2.4394    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -1.2403    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -0.2959   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    0.0192   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -0.8478    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    0.7420    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005    1.7005   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -2.0484   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -2.9342    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.1454   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448   -0.7923    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -1.4683    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573   -2.2851    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203    1.1997    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3493    0.7508   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2518    2.1421   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768   -0.1532   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435    0.8106    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5975    2.6338    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403    1.9920   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    2.6664   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850    4.0487   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700    3.3142    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  2  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352250

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 0.14
14 -0.29
15 -0.29
16 0.14
45 0.15
46 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0051AB3A00000001

> <PUBCHEM_MMFF94_ENERGY>
-4.867

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18411138013638172649
10087517 78 18261110756140447605
10411042 1 17977948214287709243
10666366 153 18131080295221363046
10669705 176 18271249326931889580
10730089 173 18411700968060231785
11315181 36 17489313013776263059
12091667 2 18411701023863521827
125118 31 18336266838475634300
13167372 99 18333733528597181644
13885169 127 18409730672776403234
13964095 4 18343865523841413226
14251764 18 18040432196676443258
14251764 46 15936404572474369443
14428016 248 17821736065895593196
14598715 104 18201987841870267841
14729087 3 18342457040834958259
155225 5 18196091041495926873
16079462 125 17846208960687379883
17093844 174 18410294735553784859
20281389 69 18408605834385599475
20621476 8 18343024389647481910
21150785 3 13039188104531506458
21304253 13 18335420201020277324
23521765 1 18342177808696625106
246663 6 12612749117142936914
28498 318 17989492914405741430
444735 82 18339361998168172192
59567204 34 18411981343478290145
59682541 35 12107788532431207078
5969126 39 14261356829791303659
6327066 14 18264202506087563605
636775 72 18410855456266542753
7062679 6 18334300842907119869
8209 1 17704076226726448338

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
29.55
2.24
0.69
42.96
1.55
0
16.07
0.92
-6.45
-0.2
-0.09
0.01
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.422

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$