6466
 OpenBabel05082101303D

 47 51  0  0  1  0  0  0  0  0999 V2000
    0.7927    1.6481    0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236    1.1861    1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.5131   -0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.6960    2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -3.0986   -0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -3.3881   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -0.4942    0.0154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6915    0.4870   -1.1075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2968   -0.5074   -0.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7345    0.8456   -0.6905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1254   -1.2323    0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8171    0.2365    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    0.0042    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0641    0.8105    0.5430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3669   -1.3290   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    1.6665   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.0159   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -0.3683   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    1.4856   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.5649   -0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8333    1.1931    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.6783    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -1.0136    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    1.3413   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -0.5585   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.0843   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -1.0691   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -1.2055    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    1.0120    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.4599    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -2.1615    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -1.6752   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    1.3965   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    2.5638   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    2.7797    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    2.4979   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    2.0727   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    1.2346    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -1.2737    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -1.9374    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -0.6042    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    1.8014   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    1.8546    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409    0.1654   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -1.4419   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -0.8100   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -4.0437   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 46  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  6  0  0  0
 10  1  1  1  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 28  1  1  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14  2  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 25  2  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  1  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6466

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.42
11 0.06
13 0.06
14 0.42
15 0.14
18 -0.28
19 -0.29
2 -0.68
20 0.42
21 0.66
22 0.66
24 -0.29
25 -0.3
3 -0.68
37 0.15
4 -0.57
42 0.15
43 0.4
44 0.15
45 0.15
46 0.4
47 0.5
5 -0.65
6 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <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>
0000194200000002

>  <PUBCHEM_MMFF94_ENERGY>
104.231

>  <PUBCHEM_FEATURE_SELFOVERLAP>
56.063

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18341062881666144739
10165383 225 18339380598673979408
10366900 7 18411699889796373049
10863032 1 18194415595900558764
10948715 1 18187094952777274124
10967382 1 18335420175070657495
12011746 2 18260828193771951111
12422481 6 17901083254189596754
12788726 201 17394449542654720282
13140716 1 18118675754216242179
13224815 77 18335137605188392565
13538477 17 18044091478294248630
13583140 156 17916002621613427237
14223421 5 18341043043613182739
14787075 74 17413286307732476121
15209289 33 18342741818594131215
15309172 13 18260553337487328485
16752209 62 18334004004331491445
16945 1 18262506117224643309
17349148 13 18187918508909649367
1813 80 17896596177280574306
18186145 218 18202559588053692017
19591789 44 18409732828823950022
20905425 154 18196933262368429006
21524375 3 18412544318768842631
2334 1 17830454247261602351
23419403 2 15674848047173468706
23526113 38 17702687534802595814
23559900 14 18200314471604829524
2748010 2 17828190009211929207
3286 77 18059851791951522677
34934 24 17386284436352383700
350125 39 18337669720242621103
465052 167 17676212385685374771
633830 44 17917709106372077113
7364860 26 18127408956364689495
74978 22 18266181827609456892
81228 2 17834670874317323587
90525 40 18186801361539449244

>  <PUBCHEM_SHAPE_MULTIPOLES>
479.27
6.64
2.62
1.57
2.36
2.01
0.5
-0.99
-0.08
-0.08
-0.38
-0.72
-0.75
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1087.288

>  <PUBCHEM_SHAPE_VOLUME>
251.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
