5357153
 OpenBabel05082101313D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.5519   -0.3701   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.6027    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -0.3419    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    1.0558   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -1.4061   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    1.0590   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -1.4635   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393   -0.1358    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    0.5124    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -0.0828    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    0.7192    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.2489    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -1.0294    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    1.0939   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -1.4748    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    0.6484   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -0.6359   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -0.5869    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.5635   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    1.6756    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -2.3899   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -1.1928   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817    1.0356   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4085    1.9946    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290   -2.2362    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8022   -1.7793   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995   -0.0937    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7314   -0.0861    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -1.1648    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    1.7990    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -1.7077    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    2.0966   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -2.4729    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.3014   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899   -0.9822   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5357153

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 -0.18
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
29 0.15
3 0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 12 13 14 15 16 17 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051BE6100000016

>  <PUBCHEM_MMFF94_ENERGY>
46.3117

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335140912112880404
10912923 1 18408887321672374712
10968037 39 18410857680636835893
11045515 52 18114178631510804813
11287383 113 17240769509744287896
11315181 36 18131635594841075649
11524674 6 16630527358448411975
12091667 2 17894632547848857241
12107183 9 17616249187218521736
12236239 1 18335422361208900484
12516196 113 18060135457461800784
12916748 109 11314307222028253158
13167823 11 18408601461349503114
13288520 33 18413388765938162927
13533116 47 18334293137651661322
14123238 8 16877942745609951077
1420 363 17240206538379281819
14251718 22 18335421283361974240
14251731 8 18342455933013022661
14251752 14 18261387811163124733
14251764 18 18343587352570038699
14528608 73 18261115205536402228
15196674 1 18410291414963380742
15242433 33 18409449193567892406
15788980 27 18334576841104189129
17834072 33 18408323293755891348
17844677 252 18408328786798004189
200 152 18410292510348885424
20645477 70 18260829255299039314
21267235 1 18411144631728601346
220451 1 18411425015767827018
22950370 63 18411419522604817329
2297311 6 17988652890698833621
23035841 295 18412265034404365859
23402539 116 18410852161778031469
23522609 53 18126032505256710905
23536379 177 18333449828690157585
23557571 272 16916801634156989848
23559900 14 18271236213774528880
239999 70 18131073745163958638
26918003 58 16845574231690572387
29717793 49 18343589512885711420
300161 21 18408598171583740040
3004659 81 18335139774505651082
314173 85 16128659651819857489
351380 3 18341609334544927158
4073 2 17822017553055618234
4214541 1 18410011018356030653
42788 4 18334858320228232484
4463277 17 18413108372396697904
465052 167 18202005443152434270
5104073 3 18341893008518156633
5374978 207 18059851766719724448
542803 24 18040154019680740956
559249 180 18410288078185547207
57483677 66 18409728465025907131
6327066 14 17899126115303959597
7495541 125 18131629015098994640
77779 3 18408322189638118429

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
15.69
1.49
0.73
0.83
0.15
0.01
2.68
0.73
-0.33
0
-0.01
0.01
-0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
702.685

>  <PUBCHEM_SHAPE_VOLUME>
190.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
