148298944
  -OEChem-06042102543D

 55 56  0     1  0  0  0  0  0999 V2000
    5.1100   -2.2611   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -3.1522    0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.9337    1.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108    2.6251    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877    0.9973   -0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.9568   -0.0336 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5927   -2.5197   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    2.4597    0.0209 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8794    2.8581    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    1.5760    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    0.4983   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    3.0091   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    1.3847    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    0.1800   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.7976   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    0.0872    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -0.9954   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.5316   -0.3846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7922   -1.3297   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    0.6870   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.0592   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699   -0.1337    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -3.8461   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    0.5419   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.5095    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    1.1291    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.4178    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495    1.5431   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    2.7839    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    3.1914    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    3.6458   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.6452   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    4.1033   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    2.7443   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    2.2300    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.9004   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.6437   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -1.4502   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -1.3908   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    1.6692    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267   -0.7830    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    0.8051    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.5960   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -3.9557   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -3.8897   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -4.7196   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    0.3842   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987   -1.7436    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -3.3663    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -2.8792   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    2.4417    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    0.7243    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    1.3080    2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -3.0945    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279    2.9119    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2 25  1  0  0  0  0
  2 54  1  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  4 55  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
148298944

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
40
42
7
9
45
30
41
37
22
48
29
20
26
14
6
36
28
21
35
38
27
39
31
5
13
23
4
49
17
18
25
32
46
8
19
11
3
15
34
44
33
12
16
2
10
43
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.53
10 -0.14
11 0.3
13 -0.15
14 0.33
15 -0.15
16 -0.14
17 0.08
18 0.33
19 0.14
2 -0.65
20 -0.14
21 -0.14
22 0.14
24 -0.15
25 0.66
26 -0.12
27 0.14
28 0.71
3 -0.57
35 0.15
36 0.06
37 0.15
4 -0.65
40 0.15
47 0.15
48 0.36
49 0.36
5 -0.57
50 0.45
54 0.5
55 0.5
6 -0.04
7 -0.99
8 0.35
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 donor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 2 3 25 anion
3 4 5 28 anion
5 6 8 9 10 11 rings
6 10 11 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
08D6DCC000000001

> <PUBCHEM_MMFF94_ENERGY>
84.9971

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.099

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18341604975844439088
10906281 52 18271541818241446700
10940486 97 18336551628686926868
1100329 8 18410855468739572281
11036077 3 18335702707020591023
11405975 8 18340485668321687352
11578080 2 17416389081747707960
12107183 9 18339641144469936840
12107698 1 18268427008915910711
12166972 35 12823004331385474634
12236239 1 18059571348057308225
12549972 3 17915448600617044041
12553582 1 18261659386472047384
12633257 1 18335410262628795588
12788726 201 18270962319942642576
12838862 33 18264188271473934052
13135754 10 17169570690412768843
13140716 1 18409450318638190924
13402501 40 18408886209518548478
13583140 156 17273128227350115264
14020679 6 17968104122176852267
14114211 68 17460901513572898390
14117953 113 18127691531227899670
14790565 3 18266462001290639805
14856354 85 15936419909428140929
15361156 5 18187373164011369844
15420108 30 17121714120148676233
15537594 2 17821723919189723776
15664445 248 17337882526212959823
15849732 13 18113621166419913877
17492 89 18121779697211475430
18603816 31 17274244064496633310
19141452 34 18410853269979944068
19301679 30 17976267051706716475
19319366 153 17604150329218955834
19591789 44 18049158869820700516
20197701 30 18409727357699700889
20429585 67 10015576186660042721
21033648 144 18340472473945303916
21033648 29 17774424101705260698
21065198 57 18268989954574104612
21133410 171 17188348193290811486
21236236 1 18409729599414510763
21279426 13 18410013199898983814
21403212 168 18337668603952304069
21421861 104 17969209067819056882
23558518 356 17826235378116680882
23559900 14 18271236210117773920
23569917 315 18413393138173484759
249057 3 18409449193810745548
3178227 256 18335714797564922553
3298306 158 18042681711203705479
335352 9 18410854352575356004
338550 245 18261679275906445647
340366 18 18187368752452521445
3411729 13 18119250563396884657
350125 39 18337394949973759459
3633792 109 18341887438668909109
3680242 22 18188481373027314642
38695281 34 18269552750530903319
4015057 19 18200861997940534517
404807 14 15475671558788989135
4073 2 18336263552714344152
4214541 1 18412261778465649596
4325135 7 11169916073998856192
460360 51 18266478639850935263
474 4 18341333280581549161
5104073 3 18337943614976932632
559249 180 18410290328389584282
59755656 520 18411411813797781045
6138700 20 18266461992600348630
6328613 192 18410862087880761668
6371380 46 18409162195384863944
7226269 152 17917712366368377769
9709674 26 18046622584316382210

> <PUBCHEM_SHAPE_MULTIPOLES>
536.92
13.59
4.03
1.12
6.02
2.12
-0.18
-4.13
-0.59
-2.52
0.19
-1.01
0.15
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1130.272

> <PUBCHEM_SHAPE_VOLUME>
303.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
