84571
 OpenBabel05082101303D

 45 46  0  0  1  0  0  0  0  0999 V2000
    0.2694   -1.0255    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    0.5711    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.3251   -0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    1.6214   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -2.6414   -1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -1.0611    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108    0.5824   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    2.0440    1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.6515   -0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427   -2.8028    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    1.3300    1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.4016   -0.2335 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2793    1.1214   -0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9420   -0.5829   -0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6847   -0.9081    0.4365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9675   -1.7221   -0.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4131   -1.2139   -0.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4654    0.1355   -0.9407 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6450    1.8134   -0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5418    1.1837   -0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7008    0.9394   -0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8346   -2.4228    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    2.1137    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.6782   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    1.3893    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -0.3747   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -0.6538    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -2.2817    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -1.9340   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -0.0176   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    1.8165   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    2.7933   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.7598   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -2.9500    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -2.7422   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    2.8059    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    2.6978    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    1.4445   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -2.1880   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -1.9430    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219   -0.1119   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    2.6487    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    1.3284   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -2.3312    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    0.8270    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 19  1  0  0  0  0
 13 25  1  1  0  0  0
 14 16  1  0  0  0  0
 14 26  1  6  0  0  0
 15 22  1  0  0  0  0
 15 27  1  1  0  0  0
 16 17  1  0  0  0  0
 16 28  1  1  0  0  0
 17 18  1  0  0  0  0
 17 29  1  6  0  0  0
 18 20  1  0  0  0  0
 18 30  1  6  0  0  0
 19 21  1  0  0  0  0
 19 32  1  6  0  0  0
 20 23  1  0  0  0  0
 20 31  1  6  0  0  0
 21 33  1  6  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84571

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
39
28
30
20
15
8
22
16
2
32
29
31
41
33
26
6
9
18
35
40
37
25
14
44
34
42
36
23
7
3
12
4
10
24
11
21
43
5
13
27
19
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.56
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <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>
00014A5B00000027

>  <PUBCHEM_MMFF94_ENERGY>
85.5754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
106.756

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18200588103744241855
10366900 7 18266742569865259810
10616163 171 18340488979488447086
12107183 9 17906454324808145992
12173636 292 18272366473589907549
12507560 40 18113902654524034695
12633257 1 18198062482300555404
12670546 56 18131066060586770633
12788726 201 17703238299749747601
13140716 1 18338238150505662593
13224815 77 18260552246444439417
13533116 47 18411975845851040215
13583140 156 18186524327912460755
14178342 30 18266164218633693226
14739800 52 17845353571011956832
14790565 3 18117285963741663020
15042514 8 17181644084364256018
15196674 1 18334856116989144055
15442244 35 18338514127950757266
15536298 74 18411416215664531294
17349148 13 17846489305866048039
17492 89 18409444816965426795
18186145 218 18409453561364879772
200 152 18342734161347866213
20281475 54 18336263453465833404
20645477 70 18187918456790026910
21267235 1 18409737248360952854
21421861 104 17896591805082507930
21501502 16 18411134727750320630
22393880 68 18342458205356788254
23402539 116 18059854013166897013
23402655 69 18410856590037065212
23557571 272 18128262392120222231
23559900 14 18340194233368402490
23598291 2 18337106765693695123
2838139 119 17098310045137273381
312423 11 18411703179551852627
335352 9 18120650227954272935
34934 24 18335977648961648054
3545911 37 18334857251118986077
474 4 18040999600263160756
5104073 3 18408604747062659051
543358 83 18410577249954460542
7364860 26 18411975863099630658
7832392 63 18411981373199715028
90525 40 18343864403139941839
9709674 26 18334577974828544395
9981440 41 17976247264649199504

>  <PUBCHEM_SHAPE_MULTIPOLES>
408.77
9.28
2.77
1.12
0.56
0.94
-0.14
-1.19
-0.23
1.48
-0.31
-0.54
-0.19
-1.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
841.935

>  <PUBCHEM_SHAPE_VOLUME>
225

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
