11026517
  -OEChem-06042102483D

 49 52  0     1  0  0  0  0  0999 V2000
    5.3319   -0.0939    0.2053 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.7698    0.2443    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    1.1388   -0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    3.2858   -0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    2.1847    1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876    0.3525    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -1.4711   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496   -0.0372    0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    4.0108   -0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    0.2246   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -1.2442    0.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    2.1661   -0.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    2.0227    0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    2.1372    0.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3373    1.3277   -0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9480    1.3739    0.5754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2265    0.9503   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    2.1331   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -1.1793   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.8812   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -1.8879    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -1.9163   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    0.0414    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -3.3060   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -3.2836    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -3.9903    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792    0.6568    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -4.0352   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -5.4744    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    2.7875   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    2.4933    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    0.8908   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.4890    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.4036   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.8544   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    2.7507   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067    2.7572    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    3.8795    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    2.9293    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.4258   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -3.8117    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -0.1899    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -3.3533   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -4.5677    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -4.7482   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -5.8527    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -5.9649   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -5.7765    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209    2.5234    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  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 42  1  0  0  0  0
  8 27  2  0  0  0  0
  9 30  2  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 20  2  0  0  0  0
 12 30  1  0  0  0  0
 13 27  1  0  0  0  0
 13 30  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  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
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 29  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11026517

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
25
15
17
21
6
3
10
7
27
13
9
24
28
22
30
5
2
31
20
19
16
26
14
29
23
4
8
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.51
10 -0.52
11 -0.63
12 -0.66
13 -0.49
14 0.28
15 0.28
16 0.28
17 0.37
18 0.28
19 0.1
2 -0.55
20 0.5
21 0.18
22 -0.15
23 0.45
24 -0.14
25 -0.15
26 -0.14
27 0.63
28 0.14
29 0.14
3 -0.55
30 0.84
38 0.4
39 0.4
4 -0.68
40 0.15
41 0.15
42 0.5
49 0.37
5 -0.68
6 -0.77
7 -0.7
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 11 acceptor
1 12 donor
1 13 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 1 2 3 15 18 rings
6 10 11 19 20 21 23 rings
6 12 13 20 23 27 30 rings
6 19 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00A8405500000001

> <PUBCHEM_MMFF94_ENERGY>
73.0839

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.246

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17473829901297999151
10940486 97 18190183567282642364
1100329 8 18411419505820989730
11112241 14 16915918829868047626
11135926 11 18410566294210385247
11578080 2 16662881428561358191
12107183 9 18334848382655540050
12553582 1 16898485217815567150
12788726 201 17684671091588370846
12925494 130 18122343467693801257
13140716 1 18192717962864037163
13642711 20 18051689945356038718
13726171 33 17765186095066642012
138480 1 17689998929794332927
14028597 1 17702961231757135801
14117953 113 17905598909795551758
14251757 5 18267873954867429776
14466204 15 18411697647555029776
14790565 3 18410296865472253076
14866123 147 18339076098409587723
15042514 8 18120660386169463283
15230672 131 18335989680215350166
15250474 111 18190451852572606626
15320294 125 18115288022327765402
15320467 1 18410294735326567510
15439362 3 17544187186497766269
15664445 248 17336756613030779743
15927050 60 18341331107144085551
16719943 64 18411135840183838650
17818456 19 18262805210183803732
17859628 97 18409728456678910146
19591789 44 18410855473034169207
19958102 18 18409161117237192652
20642791 35 17837495145947635287
20775438 99 16760527235326745231
21133410 171 17045364454451399822
21279426 13 18198346148064184284
21703447 108 17551784146435964584
23559900 14 17690556390922137083
3004659 81 18334580136230685916
3298306 158 18342456997911646342
3383291 50 18411412929746193978
338550 245 18335143094325304780
340366 18 18259986006910482460
350125 39 18410294726879362921
3680242 22 18336548197224289362
38695281 34 18338232656999917154
3882209 13 16975013362235387870
4093350 32 16988009267494312525
508706 21 18269844258256254006
5265222 85 18337965592287714692
532947 4 18196374719109533967
5385378 56 18197222434517631121
59755656 215 18410855422091005245
6138700 20 18268151955484733830
7226269 152 17988641883083055688
79837 15 18410015467936959387
9981440 41 18336268959867231979

> <PUBCHEM_SHAPE_MULTIPOLES>
554.36
11.27
6.06
0.83
10.82
6.66
-0.13
-7.12
-1.11
-3.43
0.32
0.6
-0.18
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1188.04

> <PUBCHEM_SHAPE_VOLUME>
307.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
