95395
 OpenBabel05082101313D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -1.7021   -0.6043   -1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -1.5475   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -2.4628    0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -0.9167    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3665   -1.3069    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -0.4157    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218   -0.4272   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -2.0092    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -1.5026   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.0816   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    0.9413   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    1.4164   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    1.3918    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    2.3630   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.3383    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    2.8239    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -0.0085    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -1.1555    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -2.3577    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -0.7601    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.5995    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -1.2705   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    0.4976   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -2.8936   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -2.3047    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.0601   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.0481    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    1.0629   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    1.0172    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    2.7393   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    2.6954    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    3.5591    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95395

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
96
3
123
105
72
135
79
91
119
23
9
38
131
63
18
26
47
62
2
44
120
104
122
117
65
74
110
6
31
45
67
19
69
8
109
40
43
132
126
48
85
10
87
61
112
30
92
29
115
108
50
100
28
32
20
101
136
25
124
11
13
134
52
128
88
125
78
127
17
33
42
37
56
75
121
66
94
70
89
111
99
118
113
77
34
93
22
73
57
68
46
107
14
5
60
97
116
49
103
21
15
53
86
41
83
95
80
130
35
16
76
82
98
81
4
106
59
12
39
54
58
64
24
51
129
90
133
84
55
71
36
27
102
114

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.2
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.43
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.28
7 0.28
8 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
5 1 4 5 6 7 rings
6 11 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000174A300000060

>  <PUBCHEM_MMFF94_ENERGY>
48.0269

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18269569238272088012
11086676 242 18341060605317608162
11680611 10 17681549239064764242
12035759 4 17971507111302953708
13132413 78 18271817855515403216
14251745 187 18264752286521216077
14386348 128 17544496591888447257
14648413 74 17825109461278064261
14713325 29 15879012569528587412
14817 1 16035783161613479469
15775835 57 17914623997187854941
15852999 172 17473225118631159167
16945 1 18336546122385547116
17357779 13 18268701719213193478
17357990 137 17273166624426144307
20511035 2 17908706472704222182
21041028 32 18340779130704809865
21130352 189 18408318891108717667
21160774 45 17544200376510169316
21524375 3 17476371968043900054
23419403 2 17981285007752460936
2748010 2 18337380561252939468
31174 14 18118136989735419667
430814 3 17107358299198334317
549884 4 17483705629060090737
5845 1 10888234474795672434
81228 2 17977676307231303754

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.17
3.17
1.23
3.11
0.58
-0.04
-1.8
-0.11
-1.74
-0.24
0.18
0.51
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
649.858

>  <PUBCHEM_SHAPE_VOLUME>
177.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
