121581993
  -OEChem-06192423263D

 40 41  0     1  0  0  0  0  0999 V2000
    2.4900   -2.1704   -0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -0.2238    0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    1.9740   -1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    2.0901    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.7474    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -1.6727   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -1.0944    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.8223    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -1.6555   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -1.0785    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004   -1.9924   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.0283   -0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3916    1.4467   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -1.2910   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    3.2887   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    3.4012    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.2654    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    4.0604   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -2.2190    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    0.2761    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -2.7014   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -1.3742   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -0.3800    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -2.0871    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -1.8706    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -0.4356    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.6638   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -2.3722   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817   -0.0533    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -1.3910    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318   -1.9050   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -3.0360    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4090   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    0.4366    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    3.7192   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    3.9249    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.4638    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    5.1133   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -2.1931    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870   -3.0371   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 13  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121581993

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
32
52
48
64
50
70
29
49
77
40
76
84
7
56
34
51
35
63
15
67
43
60
27
31
37
62
54
26
66
18
38
73
23
20
81
85
79
57
82
21
13
55
8
30
19
36
75
17
59
42
74
14
33
71
22
28
10
68
58
61
25
44
3
41
6
72
83
47
46
5
9
39
12
16
78
45
4
24
69
53
2
11
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
12 0.44
13 0.48
14 0.62
15 0.16
16 0.16
17 -0.14
18 -0.15
19 -0.3
2 -0.73
3 -0.62
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 19 hydrophobe
1 2 donor
1 3 acceptor
3 3 4 13 cation
6 3 4 13 15 16 18 rings
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17

> <PUBCHEM_CONFORMER_ID>
073F31A900000001

> <PUBCHEM_MMFF94_ENERGY>
29.7776

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
11101153 10 18334306366620191108
11265709 11 18410300202693464682
11578080 2 17845349120776907200
11809386 21 18046063753764748898
12553582 1 18340780302983481406
12643181 29 17187851918647083510
12788726 201 18118111477091448946
13004483 165 18411412887054665242
13134695 92 18337953510059024421
13681431 1 18263367047788076696
13899415 180 18337935874855046943
13955234 65 17905614650613256611
15842332 3 17700146675300921499
17357779 13 18339625776897532271
17539 30 18265044730791452004
17980427 23 17346599711884313395
1813 80 18341908393175815654
20097449 115 18408887351557693578
204376 136 10231756690692767883
20600515 1 18187379730605265822
20671657 1 18051418662636991535
20671657 53 18411699928251021107
21041028 32 18336839636303392025
21202864 24 18053394192631756249
21304303 282 17178232385249537836
21339142 126 18268710519854650050
21426921 1 18194119621457193386
21524375 3 17181658373150055232
2255824 54 18052826037288325807
23175994 123 18186804694708715059
23402539 116 18336546028007588618
23419403 2 17702072877247664552
23526113 38 17677901312380303011
23557571 272 18339081467529826758
23558518 356 17900552172682962810
23559900 14 18192145117628070459
283562 15 18262235504743029234
3091708 16 9137772303732743336
4409770 3 18121209888242378653
58779409 54 18192984920676928244
59755656 520 17617373979403759204
6049 1 17532650338100488655
621550 5 16951715629854416331
68521 5 18336266726215179658
6992083 37 18201733829357370627
7164475 11 18263650572123752702
7364860 26 18124316270488892129
7615 1 17772479130092018795
81228 2 18191034404207946008
84936 182 17624701550124851273
9925002 15 18043834003795846308
9971528 1 18340480174984487587
9981440 41 17051557698206349506

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
7.33
4.59
1.28
2.71
6.5
-0.06
-10.51
0.46
1.19
-0.61
-0.8
0.22
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.084

> <PUBCHEM_SHAPE_VOLUME>
211

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
