146152901
  -OEChem-06142410163D

 43 45  0     0  0  0  0  0  0999 V2000
    0.9085    2.9367   -1.1926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3043   -0.0619   -0.2250 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -3.3691   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    1.6812    1.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -2.9081   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -2.3059   -1.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -1.1409    0.5061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    2.0803    0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -1.6575   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -1.7328   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.4672    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -2.2225    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    0.7555   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -2.3369    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.8507    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    0.4051    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    1.4830    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    1.9286    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -1.8396   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594    0.6720    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -1.5727   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.3169   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    2.6663   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    2.1147    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    2.8895    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    3.1696   -1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.7537   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -2.4069   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -0.6941    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -0.2322    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -3.2165    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -1.5697    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    0.9824   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.5346   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -0.3827    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.1030    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    2.2893    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -2.8352   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    1.6448    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443   -2.3415   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    2.7023   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    3.7420    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    3.6686   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 25  3  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152901

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.24
10 0.09
11 0.09
12 0.06
13 0.2
14 0.57
15 0.12
16 -0.14
17 0.44
18 -0.2
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.19
23 -0.04
24 0.77
25 -0.18
26 -0.05
3 -0.57
35 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.18
43 0.15
5 -0.21
6 -0.21
7 -0.55
8 -0.47
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 25 hydrophobe
1 3 acceptor
1 7 donor
5 1 8 23 24 26 rings
6 15 16 19 20 21 22 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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DC500000001

> <PUBCHEM_MMFF94_ENERGY>
49.6142

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18263079920560720455
10670039 82 18046648723777912646
10871710 139 18117572721010364223
11112241 14 17129284639941938880
11513181 2 17988930015169313870
12166972 35 17677064459588751455
12403259 226 18120656821393924534
12422481 6 18191612782027332145
12645989 146 18198065781316578558
12838862 33 18267003115630256864
13402501 40 18340766035471012512
13560911 43 18262516997157890274
14725015 67 18190170205385741410
14784336 7 17915457406028318929
14790565 3 18270407070976086193
14840074 17 18334019414489688753
14931854 50 18339092501527365094
15081414 286 18409172146533853724
15196674 1 18413110537155030827
15840311 113 18057903372402722393
15961568 22 18335423499976757500
17093844 170 18338232790719189192
17357779 13 18338503154430512205
17492 54 18189070792330963198
1813 80 17894351090057654557
19591789 44 18339360760251343498
20642791 178 17972042710430048749
20691752 17 18114473270471794872
21279426 13 18337948983643854269
21285901 2 18334007311377363244
21315764 268 18338229359087863786
21344244 246 18268137842312006727
21623110 236 18343308058777364289
221357 26 18341055103960776774
22182313 1 18261376833110951069
23352939 185 18272653411780836819
23559900 14 17912920870598759425
350125 39 18410857629978241806
5047190 48 17904476656131944148

> <PUBCHEM_SHAPE_MULTIPOLES>
499.98
10.79
4.5
1.12
0.69
0.31
0.16
-1.43
-0.61
-3.23
1.13
-0.31
0.77
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.783

> <PUBCHEM_SHAPE_VOLUME>
286

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
