5352653
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    0.0655   -0.8875    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910   -1.3601    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.5594   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -0.2930    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.9088    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.3570   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    0.2152   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -1.5224   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -3.3291    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    1.1729   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.1261   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.8348    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    1.9973    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    2.8372    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    2.5720   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.0260    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -2.2626    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -1.6012    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    0.0182   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -1.4766   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -0.7578    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    0.4892    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    0.6828   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -2.3059   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -4.0251   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -3.5531   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -3.5599    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    1.9812    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    1.6271   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.5456    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    0.1543   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -0.1317   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.5630    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.3881    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    2.9626    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    3.8269    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    3.5531   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.9533   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    2.7010   -1.4444 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  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352653

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 0.14
11 0.28
12 -0.29
13 -0.28
14 0.14
15 0.14
23 0.15
24 0.15
3 0.14
33 0.15
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 9 hydrophobe
3 13 14 15 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0051ACCD00000054

>  <PUBCHEM_MMFF94_ENERGY>
29.3916

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17031298366791960069
13839132 238 18200319801236900036
14614273 12 18335981948509020709
14817 1 10477016679489001404
15775835 57 18334581196132838840
16945 1 18336547213191273670
19868273 325 18196090173199525479
20344682 1 17489032685402657767
20510252 161 18411703205126094371
20511035 2 17406548109456157667
20671657 1 17620485609873416017
21524375 3 18199182897534323495
22802520 49 17915204375865590054
23402539 116 18199463432119282343
23419403 2 17402581526337094301
23557571 272 18055369165050209966
23559900 14 18342456002434203928
25610 171 18342458200465806203
2748010 2 18120664521848117853
305870 269 18119813512685849470
350125 39 17979084781995477027
353137 74 18408604768505872121
537710 114 18408320004138035765
7364860 26 17763185735100652055
81228 2 18267323073402741082

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.45
3.35
1.23
3.13
0.05
0.05
-1.42
0.18
-2.05
-0.44
0.27
-0.4
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.303

>  <PUBCHEM_SHAPE_VOLUME>
183.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
