68185279
  -OEChem-05062404223D

 47 50  0     0  0  0  0  0  0999 V2000
    3.2171    4.5028   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -2.7200   -1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.1709    0.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -2.5061    0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.1360    0.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    1.1009    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -3.3779    0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    0.6981   -1.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166    0.4009   -0.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.2455   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    2.1491    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    4.5795   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    3.5419    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    0.9791    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -1.2154    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.2443    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.0297    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.9868    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -2.6034    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.0729    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -3.6460   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.3293    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    0.5752   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -0.2184    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    0.2970   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -3.3005   -2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    3.3400   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    3.0262   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    1.8254   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.4584    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    4.8804    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    5.3630   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    3.5571    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    3.8366    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -3.6913    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -2.1315    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -3.0693    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -4.5259   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -3.9678   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.7245    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.9049   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -0.5287    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -2.5462   -3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -4.1523   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -3.6158   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162   -0.2481   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385    0.7715   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68185279

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
47
38
51
66
65
55
36
15
43
27
24
21
68
56
62
8
12
17
60
25
50
10
33
28
14
42
45
49
59
54
58
46
18
29
26
30
39
16
48
35
57
19
7
22
61
63
64
37
67
20
69
44
53
32
34
40
13
4
6
3
41
23
9
11
52
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.37
11 0.37
12 0.28
13 0.28
14 0.72
15 0.11
17 0.31
18 0.26
19 0.14
2 -0.56
21 0.28
22 -0.15
23 0.16
24 -0.15
25 0.41
26 0.28
3 -0.84
37 0.15
4 0.31
40 0.15
41 0.15
42 0.15
46 0.4
47 0.4
5 -0.57
6 -0.62
7 -0.71
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 7 acceptor
1 9 donor
3 8 9 25 cation
4 3 5 6 14 cation
5 4 7 15 16 19 rings
6 1 3 10 11 12 13 rings
6 5 6 14 15 16 17 rings
6 8 20 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_CONFORMER_ID>
04106CBF00000001

> <PUBCHEM_MMFF94_ENERGY>
79.2802

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.861

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18048870806069142258
12107183 9 18045199786638488104
12173636 292 17687743156951198221
12293681 160 18043837311268933530
12553582 1 18048885087130488811
12788726 201 17181088830358466521
13009979 54 17773601516499160673
13140716 1 18191020312536299224
13540713 4 18187938326063255643
13590594 115 17977956687382043337
138480 1 18264481789322398801
13911987 19 18044681722718292366
13955234 65 18335419067412018811
14790565 3 17975413834925184265
15081414 286 18411419466981154834
15230672 131 18044942518619501828
15475509 8 17626686907152078759
15664445 248 18127417743699154382
15775530 1 17825130304670463211
16087824 20 17257084871296777541
1813 80 17986111803373657927
18785283 64 18334289898491731722
20028762 73 17548706635102740679
21033648 29 17977939408708025673
21049683 271 18115035108028608533
23558518 356 17537997352929031954
23559900 14 18410572911541554754
24771293 8 18272079453889552490
24771750 20 18119831324331685334
283562 15 17758118099141632738
3091708 16 9471631287208286840
3298306 158 18337681935366890676
350125 39 17687466076200791745
352729 6 18121217850980078088
4017518 198 17987518286196029340
474 4 18338230583063911577
5265222 85 17757850187988128068
532947 4 18410012143589742528
5385378 56 18410011065595740945
6669772 16 18341056332146876206
9981440 41 18048309247916551835

> <PUBCHEM_SHAPE_MULTIPOLES>
488.46
9.4
6.12
1.29
15.19
3.1
0.69
1.03
2.48
-12.2
0.65
-0.6
-1.07
1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.323

> <PUBCHEM_SHAPE_VOLUME>
266.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$