146153059
  -OEChem-06142410173D

 46 48  0     0  0  0  0  0  0999 V2000
    0.3496   -3.3739   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    3.4085    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    1.7709   -0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    0.5709   -2.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    0.0750   -1.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    1.4379    0.8900 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -0.1229   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    0.0191    0.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.7357   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.1621    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    2.0843   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.8478   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -2.5936    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -0.1211    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -2.8264   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -2.6047    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -0.6711    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    2.0137    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    0.2823   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    1.3728    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    2.1878    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.2339   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    2.0289   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -0.5927    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641   -1.3055    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -2.4504    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    2.7269   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    2.5789    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -3.8954   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.3985   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -1.9661    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -3.6168    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.0765    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -1.1744   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -1.8135   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -3.4392   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -3.0814    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -1.6131    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    1.3996    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    3.0210    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    0.2391   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547    1.3207   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    0.4327    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025   -0.7272   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    3.1004   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824   -1.9379    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 44  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153059

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
113
108
98
57
21
68
51
13
104
94
70
24
38
95
102
78
116
33
117
19
43
96
77
58
15
40
72
111
80
23
31
91
7
81
86
50
5
79
35
53
34
48
30
27
93
37
25
88
63
12
45
99
90
109
36
73
14
106
8
64
28
85
17
84
105
69
10
65
2
74
112
44
62
97
4
101
92
52
54
11
87
22
83
41
32
100
26
89
18
66
67
3
49
76
71
6
46
107
75
55
16
29
60
110
47
42
20
115
9
59
82
114
39
103
56
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.06
11 0.09
14 0.09
15 0.28
16 0.28
17 0.45
18 0.3
19 0.2
2 -0.57
20 0.19
21 0.62
22 0.62
23 -0.14
24 -0.2
25 -0.18
3 -0.57
4 -0.21
43 0.37
44 0.37
45 0.15
46 0.18
5 -0.21
6 -0.73
7 -0.49
8 -0.62
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 6 donor
1 7 donor
6 1 10 12 13 15 16 rings
6 7 8 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61E6300000001

> <PUBCHEM_MMFF94_ENERGY>
42.4242

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18055068761936633620
10674148 151 17060355028179268004
1100329 8 18197210563148799416
11135609 187 18337955687455294201
11421498 54 17560531624644104971
11578080 2 17823689773229851805
12156800 1 17684403871581891798
12553582 1 18130209511090705637
12730499 353 18261957443848243009
12788726 201 17775010055298154801
12838862 33 18268693052111907000
13009979 54 17557985035661274018
13402501 40 18260833747607899963
13836976 161 18261396693171434292
13911987 19 18116173219140234876
14114211 68 18115326556378693422
14178342 30 17764574431762259720
14617045 38 18410298051225871273
14659021 117 16463605743211925387
14787075 74 18409163342183316959
14931854 50 18341038722670186764
15375462 189 18202273697877169477
15483637 11 17978510063996058971
15537594 2 18059851788104818733
17138139 8 17985529281216949607
17492 89 18197216940758431095
19319366 153 18337103557627620142
19930381 70 18267022761274782091
20465049 17 18342186595571783950
20645477 70 18337106770062476393
21197605 99 18121505910659209275
21344244 181 17988661704689189662
21421861 104 18197788695595165569
21521721 280 18267026235618741400
21623969 137 18335426794126937611
21634736 98 18053664681672687670
235170 7 17531236223959463973
238 59 18047433899084887879
2818148 4 17625281722417042606
345986 75 17775283833893703929
4280585 95 17475232401968411710
4340502 62 18335702779565556292
4409770 3 16106944623948154304
46194498 28 17749106733536447965
463206 1 18270394018438617447
7399639 24 18115291367268960685

> <PUBCHEM_SHAPE_MULTIPOLES>
471.98
11.6
4.01
1.25
19.21
1.43
-0.23
1.17
0.07
-3.45
0.41
0.33
0.39
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.369

> <PUBCHEM_SHAPE_VOLUME>
264

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
