5503
 OpenBabel05082101303D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2120    0.8041    0.7008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    0.3892   -2.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    2.1859    1.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.1759    1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -0.0455   -0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.2517    0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.7508   -0.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112    0.1138   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -1.2872   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    1.2144   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -1.8429    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.9649    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -1.4217    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.4515   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    0.2375    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    1.1593    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.1179    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.6503   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    0.7119   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -1.5652    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861   -1.1284   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539    0.3788   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095    0.1015    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098   -1.9452   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -1.3028   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    1.3957   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041    2.1446    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -1.5663    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -2.9392    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.9250    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.7168    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.6291    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -2.0901   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.3333    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    0.8498   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    2.2226   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -1.8452    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    1.4340   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -2.6292    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -2.0363    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807   -1.3453   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345   -0.3767   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5503

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
12 0.27
13 0.27
14 0.87
15 -0.01
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.14
3 -0.65
34 0.37
35 0.42
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
5 -0.55
6 -0.42
7 -0.79

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
6 15 16 17 18 19 20 rings
7 5 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000157F0000000A

>  <PUBCHEM_MMFF94_ENERGY>
28.72

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.584

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18272655653743144113
11646440 116 13398633887511673619
12107183 9 17691127037303479121
12236239 1 17847063276921932648
12516196 113 18202280299336524496
12596602 18 16487248915321062698
13288520 33 18410294714078506283
13685833 64 18114186367263232755
14123256 10 16298387959470791622
14251764 18 12463568474623841254
14251764 30 18408884018974236854
14341114 176 18341617061586562849
14350574 20 18260831488781811742
14617045 38 18040719142935613275
15183329 4 18335701620103981499
15537594 2 16877659059099798843
17349148 13 15267344045906063321
17834072 33 18409729581923125905
17844677 252 18412832399278634577
1813 80 16805323297146440895
19489759 90 18131070425022441265
20157964 124 8358261449541556240
20567600 75 18060142003097195333
21033648 29 15769484323168170843
21623969 137 18060703875309724654
2215653 11 18410284827074476983
22950370 63 18410013230174439312
23035841 295 17894911819264693603
23402539 116 16515687744891831234
23536379 177 18411420596220066913
23557571 272 17530963540917828412
23559900 14 18338792437932437329
23622692 88 16702300165493445476
2838139 119 9079113324068481554
3004659 81 18335421258024771842
314173 85 17022901259415729853
4073 2 18040722510305803834
4214541 1 18410293605903298905
4325135 7 17676209074408046862
465052 167 17989491848367407798
5385378 56 15410630146480183335
542803 24 9295290538661737369
5486654 2 14057007117564537625
59682541 35 18130494298573690658
7495541 125 18272932760268882528

>  <PUBCHEM_SHAPE_MULTIPOLES>
403.47
16.28
1.71
1.13
0.54
0.17
0.29
5.27
1.32
-0.26
-0.3
-0.21
-0.19
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
813.896

>  <PUBCHEM_SHAPE_VOLUME>
234.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
