79117
 OpenBabel05082101303D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.1684    0.2555    0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    1.1722   -0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.5129    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.3633    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.0171    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -0.9087    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    0.9231   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.1160   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.0865    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.9933   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347    0.4705   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.9551   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    0.2091    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -1.3975    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -0.5860    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    1.0633    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -0.4277    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.6410   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -1.3715    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.3387   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    1.8994   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -0.5786   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    1.0252   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.2771    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    1.0110    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -1.2963   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -1.9435   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.5605   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275   -0.4205   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632    1.1896    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366    0.9181   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -1.8532   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -0.5674   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -1.2546   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79117

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
5 0.56
6 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001350D0000005D

>  <PUBCHEM_MMFF94_ENERGY>
23.088

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 10591754394154861406
11401426 45 17846495941785640417
114248 4 10735876175063415499
12119455 92 18131347514246731695
124424 183 18259704519053683025
13237642 15 11672061956240510447
13675066 3 18337672017870744090
13922767 16 18272368710761583456
14123238 8 11455889169689275859
14573314 32 17895191047941905622
15048467 5 16226051102300942316
15531645 54 18334575707248653719
17834072 33 13623822647634647619
17834072 8 18040714757868410231
17834076 25 17530683199511816003
17862501 102 16630526215480441718
18186145 218 16226041253613994989
18511873 20 17967531310957250947
200 152 17418091010199904385
20279233 1 18342185470527800215
20281475 54 15357687621946259432
20621476 66 18187367584775564389
20645477 70 18410576188955308614
20724930 31 9871746906014476861
20724930 37 16917349234086490950
20871999 31 13190640385149695888
21293036 1 10665225960409703938
22485316 2 17967248728417100146
23218964 4 17749103366313047017
23402539 116 18410284822932451677
23590187 130 16950561060882467581
25610 137 8646778793437401502
265663 24 15841833343600811150
351380 180 17346596378504551377
42 15 18202005425935518114
522135 26 16153705423352798784
53428517 58 12247682685923592602
58051976 378 12175625087738721665

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.89
1.06
0.95
3.93
0.06
0
-0.02
0.03
-0.42
-0.14
-0.06
0.11
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.41

>  <PUBCHEM_SHAPE_VOLUME>
151.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
