24672
 OpenBabel05082101303D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.0211    2.7402   -0.4405 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531   -1.2311    0.5923 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -2.0205   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    2.0277    0.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    3.1703    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526   -1.2259    2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    3.4273   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    2.8745   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -2.6145    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419   -0.1981    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    0.5212   -0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.1011   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -0.4073   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -1.0226   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    1.0180    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952   -0.7079   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    0.4796    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    0.1011   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -1.2652   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.0232   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.7640   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -2.1939   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -1.6683    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -0.7247    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6227    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439   -1.4278    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524    0.9978    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -0.9171    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209    0.2841    1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    0.6358   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.5339   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361   -3.2569   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -2.7257    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    1.3559    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -2.3540   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    1.9207    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -1.4534    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    0.6587    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    3.0492    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -1.8456    2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  2  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 35  1  0  0  0  0
 27 29  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24672

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.49
10 -0.65
11 -0.62
12 0.27
13 0.17
14 0.42
15 0.42
16 0.09
17 0.09
18 0.31
2 1.49
20 -0.01
21 -0.15
22 -0.15
23 -0.15
24 -0.01
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.57
40 0.5
5 -0.68
6 -0.68
7 -0.65
8 -0.65
9 -0.65

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 5 7 8 anion
4 2 6 9 10 anion
5 12 14 15 16 17 rings
6 11 13 18 19 21 22 rings
6 16 17 26 27 28 29 rings
6 18 19 20 23 24 25 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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>
0000606000000005

>  <PUBCHEM_MMFF94_ENERGY>
72.0555

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.437

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16027297530334749794
10162869 55 18272366470049067157
10688039 33 17895192165161118356
10906281 52 18339369660362863502
1100329 8 18339360867757732338
11045977 3 18040439919043738835
11445158 3 18113900489502023942
11545043 162 17095516280168534309
12107183 9 18269000787009133249
12107698 1 18333453127694766945
12166972 35 18272371979611296440
12236239 1 18202846551893131171
12403259 118 18271530814988752529
12422481 6 18200875080304916484
12616971 3 18341893026099088303
12633257 1 18412826901815025607
13140716 1 18265616657247867647
13257819 101 14045735980902461992
13540713 5 18126278881438249998
13583140 156 18041271064040350223
13590594 115 18335981982679322636
13782708 43 16950561069103644178
14341114 176 18409169917456129763
14341114 328 18201730591241939133
14394314 77 18343588472740021240
14739800 52 17487044820146489704
14849402 71 18339646766930988408
14950920 106 18189071901060208705
14955137 171 18340494378525770126
15081414 286 18341895139449903246
15475509 35 16877930638635182424
15475509 8 18129117675265476046
17980427 23 17703779345100595748
1813 80 18114189584109023572
18336668 15 18410009927376665932
18785283 64 18261116326253971052
20028762 73 18342173392859075607
20739085 24 18261683657116459893
21033648 29 17095789014886843389
21267235 1 18410016507693584638
23522609 53 18192177995080540388
23559900 14 17458632263079339779
24771293 8 18129084780359141832
25147074 1 18200873006210317855
3178227 256 18261117373972946194
350125 39 18410857672147505045
3633792 109 18338220632246945615
3680242 22 18342748433102464105
3737641 26 18193272984403171818
38570 142 18049466990701091980
392239 28 18336562598513500731
4093350 32 17275110570318038644
474 4 18119251903068426829
5104073 3 18269558393875337499
7495541 125 17894353293238408766
86090 222 16951996997621157819
8863177 126 17676777568689805691
9981440 41 17402036199035856720

>  <PUBCHEM_SHAPE_MULTIPOLES>
552.57
14.77
3.03
1.33
2.04
2.25
-0.24
-5.64
-7.23
-3.05
0.43
0.73
-0.07
-1.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1220.932

>  <PUBCHEM_SHAPE_VOLUME>
298.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
