146152953
  -OEChem-06142410163D

 52 54  0     1  0  0  0  0  0999 V2000
    2.0767    4.0945    0.1646 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -1.7254    0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    2.0703   -0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.2398    0.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4474   -0.3191   -2.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -1.2135   -2.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    0.2207   -0.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094   -0.4931   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261   -1.1088   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    0.1968    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -2.2512   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1281   -1.0104    1.3036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4153    0.5169   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -1.1782    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.5697    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -0.1449   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -3.0729   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -0.5701    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761   -0.3088    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -0.0088   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    0.8629   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.7988   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    1.9558    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    2.1850   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    2.7634    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4758   -1.0100    2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859   -1.5797    3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.5012   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -1.5328   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    0.6846    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    0.9169    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -2.9127    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835   -1.6886    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094    1.2031   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049    1.1437    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -1.4576    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4883   -2.1242    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -0.7306   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -0.8352    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793   -3.8800   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -3.5137   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   -2.4580   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147    0.0661    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -0.0216    2.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -1.4408    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8227   -0.0260    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4914    0.6251    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -1.0901   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    2.4415    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.7954   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    2.8758   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2496   -2.0852    4.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 50  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  2  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 26  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 26 27  3  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152953

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.37
11 0.28
12 0.28
13 0.09
14 0.09
15 0.1
16 0.06
19 0.2
2 -0.56
20 -0.15
21 0.57
22 0.12
23 -0.15
24 -0.15
25 0.19
26 -0.2
27 -0.18
3 -0.57
4 -0.84
48 0.15
49 0.15
5 -0.21
50 0.37
51 0.15
52 0.18
6 -0.21
7 -0.55
8 0.23
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 cation
1 7 donor
6 15 20 22 23 24 25 rings
6 2 4 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B61DF900000002

> <PUBCHEM_MMFF94_ENERGY>
69.1034

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13614516389849290759
12166972 35 18060132158985225720
12516196 113 18341603798996526012
12616971 3 18202288043806267077
13533116 47 18131063861990880536
13673619 4 18113900455210824053
13685833 64 18410007732684722924
13782708 43 17967809444681533295
14598715 104 12463571751668480027
15021287 119 18343013407226416565
15183329 4 15430308092996998093
15350500 55 12535632656603603187
15510794 2 17822003246946497707
15510800 12 18334019359045660250
1577012 14 17846220007549201133
16993089 31 17968100850456822715
20028762 73 18202554086369794182
21130935 74 17132110242943969230
21150785 3 13984665862827997139
21267235 1 18411981334977389788
21315759 40 17489016159138454383
21585482 310 18334583438026750111
21781051 124 17458636626450089275
22149856 69 18059579058024511592
2260408 40 16988573372161005414
22864921 267 16629976421254825078
2303208 19 17749389308630745417
23081809 10 17774723173215944589
23522609 53 17630907086641976969
23559900 14 17895468245437501765
249057 25 17417807409647230525
2748736 6 8214140746342941319
312425 54 17203609298281368671
3178227 256 18408325501063354083
3383291 50 18334013900005389187
3504750 166 17561361747850073301
3663271 9 16702016487219955047
4461854 278 18131351921422163998
46194498 28 17822286907830071676
5104073 3 17773877687412734849
5470011 282 8357984304677864441
57634706 306 8285615560964401070
58083652 198 18271518802097542689
8863177 126 17968663838510496963
9962374 69 18268697471764746991
999808 66 18260551121796270347

> <PUBCHEM_SHAPE_MULTIPOLES>
516.71
24.42
2.9
2.07
22.73
1.77
-0.89
-19.61
-10.67
-4.19
0.27
3.99
-1.59
3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.18

> <PUBCHEM_SHAPE_VOLUME>
296.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
