146152581
  -OEChem-06142410143D

 45 46  0     1  0  0  0  0  0999 V2000
    5.2098    1.3875   -1.8718 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    2.4135    0.0315 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    0.3891   -0.2503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -2.7235   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -0.8852   -1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017    0.5257    1.8830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    0.8816    1.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -1.3624   -0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9504    0.6534   -0.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6460   -0.6933   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -1.4594    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893    0.5043    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -0.1250    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.6516   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    1.2253   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.0891    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -1.5537   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -1.3465    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -1.5096   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    0.7957   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    0.4626    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1051    1.1935   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653    1.7887   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.3864   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    1.3636   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -1.3773   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.5633   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -2.1789    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.8582    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    1.4843    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -0.1168    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.5690    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -0.2823    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.3525   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.2580   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -1.8326    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   -1.8859    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.0565   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -2.5753   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.5448   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    1.8820   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    0.0882   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    0.7120    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451   -0.6140    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7283    2.3168   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  3  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152581

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
14 0.06
15 1.02
16 0.23
17 0.57
18 0.09
19 0.3
2 -0.34
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.34
4 -0.57
42 0.37
45 0.18
5 -0.73
6 -0.21
7 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 23 hydrophobe
1 4 acceptor
1 5 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61C8500000001

> <PUBCHEM_MMFF94_ENERGY>
26.6084

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 17984976257978688472
10366900 7 16988847163768452747
10498660 4 18059855086333688410
10591671 39 18131353042392023863
10670039 82 17703800180124293744
10730089 47 11312048851584732461
10753850 27 9511462212615956383
11828532 37 17274537758185548335
12011746 2 17703789219578471249
12124843 1 17132120117232238961
12596602 18 17967255329328322643
12633257 1 15140970581434405110
12838862 33 18271791432908396352
13583140 156 15791995823220237126
13668630 136 11455896862150198652
13673619 4 11743833660798124619
13685833 64 9295286136267472677
13782708 43 11311760775475695421
14251764 30 11312047752125741905
14528608 73 17346590847367213675
14767858 380 17632289056972698669
14840074 17 18408892845069356613
14931854 50 17561089076812962337
15183329 4 17346611755178443830
15238133 3 18271232898850820450
15575132 122 18200879478995564545
17134984 74 13254795737758746220
17492 54 18060701680538790171
1813 80 8862943909093039242
19784866 240 10447933870889726235
1979834 28 14490474136539256497
200 152 10952059939762314862
21150785 3 13398628360014831462
21315764 119 13254802313532802985
21344244 181 12535339117422812045
21344244 246 14189309118578814052
22122407 14 17822585966144740237
221357 26 15985105201810221728
23559900 14 17131546240817849465
23590187 135 10953454141553805954
270888 7 18410292544724513036
312425 54 16153428350569926113
3472631 163 18271810159018048004
392239 28 15502650568179333764
4340502 62 16370444453664737098
439807 62 11312053258247740517
465052 167 11602812515654205178
54039377 194 9223232966104323656
7808743 9 18340768234035455266
7970288 3 9295286140700226749

> <PUBCHEM_SHAPE_MULTIPOLES>
430.7
18.34
2.05
1.51
19.07
0.3
0.48
-14.32
-3.65
-0.61
-0.47
-0.96
-0.15
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.782

> <PUBCHEM_SHAPE_VOLUME>
251.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
