146149818
  -OEChem-06142410143D

 46 48  0     0  0  0  0  0  0999 V2000
    4.4808   -2.0686   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.7823    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -1.6496    1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.1895    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.3314    1.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    1.3995    0.9278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    3.0378    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.2796   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -0.9774   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -0.2475    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    0.1347    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -1.1216    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    1.1354   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -2.2871   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -1.5936    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -1.0430    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -1.9138    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -0.1391   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.9356   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -1.0075    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    3.1065   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    4.3210   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797   -1.2377   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -1.4286   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -0.3021   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -1.1573   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.0886    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    0.4918    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -3.0499   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -2.6860   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.4692    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -2.3592    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -0.6945    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.6509    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -2.3194   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -2.7654    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -0.6089   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.8083   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -0.6914   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.7081   -2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -0.5280    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -1.9791    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    5.1955   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    4.2324   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    4.5033   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8463   -1.5977   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  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
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  3  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149818

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
68
31
19
28
100
70
73
27
25
63
90
83
92
103
55
48
107
99
98
94
11
49
97
64
87
9
60
81
86
96
10
69
30
59
29
14
88
46
34
101
77
85
80
78
13
40
79
12
2
8
58
41
15
75
35
50
56
44
53
38
66
89
37
72
22
57
36
76
21
71
26
17
3
39
5
24
105
61
7
4
6
104
47
67
16
84
91
51
20
106
43
65
52
102
93
42
54
33
62
74
95
23
82
32
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
11 0.23
12 0.57
13 -0.04
14 0.28
15 0.28
16 0.09
17 0.3
18 0.09
19 -0.15
2 -0.02
20 0.2
21 0.11
22 0.18
23 -0.2
24 -0.18
3 -0.57
39 0.37
4 -0.73
40 0.15
46 0.18
5 -0.21
6 -0.21
7 -0.41
8 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 donor
1 7 acceptor
5 2 7 13 19 21 rings
6 1 8 9 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B611BA00000001

> <PUBCHEM_MMFF94_ENERGY>
35.1219

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17900835842150162632
10930396 42 18045469081408830640
11578080 2 17169272743893417463
12035759 4 17683008428718483548
12166972 35 18343016714182104323
12553582 1 18115323162963918424
12596599 1 18058461906364637745
12616971 3 18201448008422447547
13132413 78 18263940963378703672
13134695 92 18335427884621219932
13899415 180 18410004412390199327
14068700 675 18131346401992743691
14250199 8 18338528559140929899
14347329 18 16009295519158834535
15238133 3 14201382911407566087
15848700 24 18410297973890365566
16752209 62 17899142607344222904
17349148 13 18272370875762866683
17357779 13 18339072675452060588
17492 54 18261405493627833196
18222031 100 18411696565217833770
19026451 147 18199744903016906903
192875 21 18413672430810169843
20691752 17 18187089412353936920
20775438 99 17910934057925647815
21344244 181 16974492773206531181
22620623 9 17836948710654897342
23559900 14 18263078971710590987
238 59 18120101825376992009
249057 3 18341049624035732973
3004659 81 18342444977153162263
46194498 28 18262785394000980015
484985 159 15615571176825122878
484989 97 18117843424626692131
5262128 65 18270421458715568199
70251023 43 18413395341253745683
7164475 11 18131635586826309649
7471813 234 18273210919889322329
81228 2 18048340863624445808
9981440 41 17401484243971749584

> <PUBCHEM_SHAPE_MULTIPOLES>
456.38
9.57
3.79
1.69
13.45
4.9
0.18
-7.94
4.31
-2.61
1.14
0.83
-0.25
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.209

> <PUBCHEM_SHAPE_VOLUME>
259.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
