17516
 OpenBabel05082101303D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.5994    1.1245   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    1.2057    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.6953   -0.3766 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -2.0303    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -0.6339    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    0.4433    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -2.8128   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -2.8152    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600   -0.4051   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    1.7494    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.9011   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    1.9782   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    2.9011    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.5914   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.5020    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -1.9977    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    0.2703    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.9717   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -3.7967   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -2.2768   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -2.2826    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -3.8009    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -2.9690    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -1.2550   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    2.9937   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    3.1690   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    3.7773    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    2.6574    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.0738   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -1.4652   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -1.1293    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101   -2.5309    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17516

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
27
53
38
47
20
26
23
60
62
46
61
24
45
19
59
48
7
41
21
8
52
51
58
54
12
13
57
50
55
14
39
29
10
30
63
11
32
16
40
17
15
9
18
56
36
31
4
43
3
35
42
37
49
34
33
44
5
6
28
2
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.14
11 0.08
12 -0.15
13 0.14
14 0.78
15 0.3
17 0.15
2 -0.57
24 0.15
25 0.15
29 0.37
3 -0.73
4 0.14
5 -0.14
6 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
3 4 7 8 hydrophobe
6 5 6 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000446C0000001B

>  <PUBCHEM_MMFF94_ENERGY>
48.1871

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18196376033817880348
12553582 1 17905889180285191559
12841375 5 18200891611797855294
13380535 76 18192428803963597458
14022347 108 17548431305664444455
14178342 30 18411411821797436993
14787075 74 17409929558646426145
15309172 13 18192705876430570276
15375462 189 17972328317091659571
15502708 68 18338229483151142536
16945 1 18339069398508181532
17990270 104 18340765936132974047
19591789 44 18338236080695403150
201361 129 18272099317559778417
20645477 70 18411690003040477999
20711985 344 17044854920324555270
20871998 22 18053663573302125902
21524375 3 18194394722438712272
21650355 55 17398648135495634610
22445834 79 18412829079674596329
2334 1 18122053467206598772
23530152 11 18122343742486643158
23557571 272 17481710750417643158
23598294 1 17328590518474384786
2748010 2 17836064690431988180
33824 294 18263639731367873483
4175511 71 17910689673673886584
458136 41 18264790894029725544
474229 33 17905604754602151363
576247 118 17697047941731552014
5902787 121 18191017894232743618
7364860 26 18342176661196227414
74978 22 18267303127975597077
81228 2 17477465526730965637
81539 233 18263074577626445389

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.16
3.54
0.95
5.76
1.33
0.03
-0.31
0.75
-3.1
0.27
-0.09
0.45
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
593.879

>  <PUBCHEM_SHAPE_VOLUME>
169.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
