17365
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.1025    0.2290   -0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -0.1307   -0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.7783    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    0.0745   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.8604    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -1.0327   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.0840    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.0751   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.9203    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -0.2417    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -0.0827   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -0.2411    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636   -2.1246    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    0.2858    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.8821    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709   -0.5063    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -1.4613   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.1151    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.1982   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -0.3703    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -0.0825   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -2.8696    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -2.6246   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -1.7113    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -0.3653    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17365

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 -0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
25 0.15
3 -0.57
4 0.08
5 0.34
6 0.28
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 4 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000043D500000028

>  <PUBCHEM_MMFF94_ENERGY>
42.0465

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18336841861270420868
12500047 106 18268987596742378709
12932764 1 17748827401542312332
13296908 3 17632858615946994772
14251717 144 16515677849598528186
15219456 202 16988840566577255980
15279307 12 18114463353672162595
15653759 3 17846500326593795889
17844478 74 17131836460353288176
18186145 218 12757147940010217196
19026448 5 18187647985883233076
19107657 162 18272090530103981519
19422 9 18186803573690361886
200 152 16950275221802285127
20279233 1 17275100609159614501
20281407 28 17917997208551644015
20715346 28 17418371389427308516
21061003 4 17132116879015834169
21639500 275 16154002355732198388
23402539 116 17603581907460939476
23402655 69 16370714916218895358
23557571 272 18272931583680205200
23559900 14 18129946668114388486
3248919 1 18409446968563700343
581208 293 16588021325455152124
6049 1 17346604070817449448
77492 1 17894351068460978788

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
7.62
1.38
1.18
0.35
0.3
-0.01
1.57
-0.22
2.13
0.25
-0.92
0.03
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.045

>  <PUBCHEM_SHAPE_VOLUME>
146

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
