154880773
  -OEChem-06142410183D

 48 50  0     1  0  0  0  0  0999 V2000
   -3.9326   -0.0858   -0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -1.2192    1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.3311   -0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257   -2.1038   -0.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -1.8481   -1.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -2.9840    0.6674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.5094    0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1114   -0.4684    0.6778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5710    1.8360   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    0.7265    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    1.6489   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.2486   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    1.4608    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1163    0.7859   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    0.6198   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.7317    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.5447   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -0.9229   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.0251    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.8776    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.4158   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    0.7395    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    2.0431    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645    3.1083    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -0.2085    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    2.2435    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    2.6043   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    1.2679    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -0.2474    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    1.8631   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    2.3922   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.2889   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -0.4223   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766    2.5074    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.4701    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4875   -0.2032    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9716    1.3624   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    0.0364   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.5857   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.5162   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -1.1183   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.4573    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -2.0699    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    1.1940   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    0.4558   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -0.0400    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088    0.7414    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    4.0532    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  3  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154880773

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
50
86
12
24
22
121
63
42
123
87
67
74
108
49
62
36
112
69
116
39
105
61
16
80
45
43
53
18
58
111
5
56
124
118
60
77
40
57
104
97
125
99
85
92
7
70
120
19
115
94
20
93
47
64
27
73
13
8
98
82
21
117
34
72
59
37
31
78
96
30
28
51
35
76
6
14
113
88
68
122
65
79
10
3
109
66
106
52
4
46
48
71
107
32
95
44
41
119
110
75
100
81
101
15
11
102
90
84
23
25
126
9
38
29
17
89
26
83
2
54
103
55
114
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
12 0.3
15 0.28
16 0.57
17 0.06
18 0.23
19 0.09
2 -0.57
20 0.36
21 0.09
22 0.2
23 -0.2
24 -0.18
3 -0.66
4 -0.21
48 0.18
5 -0.21
6 -0.56
7 0.28
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
1 6 acceptor
6 1 7 10 13 14 15 rings
6 3 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
093B4B0500000001

> <PUBCHEM_MMFF94_ENERGY>
45.6867

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603302678873924404
10670039 82 16879365398362492934
10835480 77 18341330071956116576
11405975 8 18410012092477974818
12236239 1 17917429792111757597
12916748 109 17967819306058326676
13955234 65 18189332369273617098
15183329 4 16200434650058251329
15849732 13 18186807955300802711
15961568 22 18334856156441117084
17844677 252 18199472069488197500
17980427 23 17749953396508063750
1813 80 14476957878959751762
200 152 12031494459656239995
21033648 144 18410006645826018845
21033648 29 17894906287832418685
21792934 111 17168696428318346605
21859007 373 17314491661460740620
22224240 67 18335148540892404075
23081809 10 17131828733828311895
23198884 109 18130790027671104291
23522609 53 17059794259620704537
23559900 14 18410011048114580280
3004659 81 16916789518681755230
34797466 226 18202285779514236678
34934 24 17240763939762626851
4073 2 18336830883350226298
5104073 3 18333452058353522682
53917941 68 17894901954184159739
542803 24 17988925530938164519
543368 44 18343300392166087401
6608658 132 16199884894328792568

> <PUBCHEM_SHAPE_MULTIPOLES>
462.25
16.55
2.59
1.33
15.25
0.02
0.15
-9.79
-1.3
2.87
-0.36
-0.66
-0.01
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.63

> <PUBCHEM_SHAPE_VOLUME>
257.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
