16016685
  -OEChem-05192421413D

 46 48  0     0  0  0  0  0  0999 V2000
   -3.1017   -0.5703   -1.9602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -1.4792    1.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.0966   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -1.5412    0.9514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.8720    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -0.7622    0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.0911    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.6336   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315    0.9152    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.1761    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.7896   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    0.3468    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728   -0.5048   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -0.9776    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.6202   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    1.2093    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.2536   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.3254   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -2.6692    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    1.3156    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.5343   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    1.8683   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632    2.6101    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    2.5580    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    2.8335   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    1.6351   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390    1.0575   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.5234    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -1.2357    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250   -0.6781   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    0.4792    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    1.1152    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    0.0976   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -0.0113   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -3.1918    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.2887    2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -3.3929    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.2217    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -1.1203    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    1.1135    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    2.1073   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325    3.3668    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.8003    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1867    2.7331    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264    3.3074    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    3.7999   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16016685

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.2
10 -0.15
11 0.12
12 0.09
13 0.3
14 0.54
15 0.1
17 -0.15
18 -0.15
19 0.3
2 -0.57
20 -0.15
21 0.69
22 -0.15
24 -0.15
25 -0.15
28 0.15
3 -0.57
33 0.15
34 0.15
38 0.37
39 0.37
4 -0.48
40 0.15
41 0.15
45 0.15
46 0.15
5 -0.55
6 -0.73
7 0.12
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 5 donor
1 6 donor
6 12 15 20 22 24 25 rings
6 7 8 10 11 17 18 rings
7 1 4 7 8 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00F4652D00000007

> <PUBCHEM_MMFF94_ENERGY>
83.7244

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 15338824409999596173
10319926 262 18113904883622454862
105312 117 17560804294948356359
10554248 39 16200156461580815748
11112241 14 18411978035751903638
11393246 34 8070024458908483889
12422481 6 16878219754253612874
12895837 130 17632296740363814449
13583140 156 18130791152905602155
13690498 29 15768063921738499596
13782708 43 8214147361315133068
14068700 675 17969786478901665055
14211702 104 12613030553460135272
14251764 30 11819285455261736652
14739800 52 18266171747595513832
14950920 106 15285656386096896181
15183329 4 16558749031858172192
15209294 21 17968670319684672511
15326921 28 17024848395492743621
15352257 5 11241970352818137920
18643901 69 9871744707207947465
18927931 339 13334739003083318151
19377110 9 16008749135078694612
20281389 69 18131349705017630092
20398071 356 12107779671666398792
20775438 99 11234014265125950605
21033648 29 18412267224515770994
21307412 95 10375001023660155641
21756936 100 18336264557346405047
23559900 14 18119270384223271566
23569914 2 17838007686530196344
25122255 55 11025796479560965344
2838139 119 17917429757567701848
2916195 48 18341894095545782314
312425 54 17967245395944628010
328310 630 17060341859682775760
3610482 184 13757813532631516378
392239 28 17095524006841508892
445580 182 17676205766850841796
484985 159 13623535684201533793
5104073 3 17894903023931444098
5364581 5 18116997895689238352
7226269 152 18337675213353260108
999808 66 12973878192311329768

> <PUBCHEM_SHAPE_MULTIPOLES>
491.66
16.67
2.56
2.07
34.65
1.85
-0.03
13.27
4.96
-1.39
1.16
-1.3
-0.49
2.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1033.557

> <PUBCHEM_SHAPE_VOLUME>
276.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
