146153019
  -OEChem-06142410173D

 47 49  0     1  0  0  0  0  0999 V2000
   -5.5252    0.1938   -1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    2.8179   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.3996    2.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -1.2066    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    1.6603    0.8208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604    2.3022    0.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    1.8927    1.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -1.4791   -0.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -2.2394   -0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508    1.0430   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6347   -0.3582    0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8845    1.4085   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.9189   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    2.0336    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    1.3884    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    1.9648   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    1.5227    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0176   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    2.0897    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -1.7832    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022   -0.1123   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -2.4349    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -3.2443    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -1.4965   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   -2.6267   -2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    0.9811   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.3020    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    1.7968    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    2.1442   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -1.4049   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   -1.6409   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    3.0367    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    2.0856    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    1.6846   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    3.0617   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    1.0657    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759    0.4295    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.8306    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -0.6470    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.4414    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -1.6849    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    0.5194   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    0.2716   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -3.9279    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -3.8366    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.9816    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -3.6293   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 46  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153019

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
118
117
126
43
72
45
123
112
128
86
44
41
15
110
35
34
67
98
138
40
81
109
8
78
17
33
92
27
13
141
101
111
16
46
30
5
91
73
37
132
38
88
31
9
127
107
68
77
75
105
129
93
7
70
102
56
50
10
58
21
79
29
120
83
69
39
74
25
135
106
63
140
96
53
133
47
124
100
22
36
71
80
49
18
26
28
59
48
119
23
6
42
65
131
62
2
103
125
90
54
20
114
89
11
139
99
122
4
136
95
113
19
55
32
24
82
87
115
108
84
57
60
94
76
142
3
116
14
130
51
97
137
61
66
85
104
121
52
143
134
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
11 0.26
12 0.28
13 0.28
14 0.3
15 0.23
16 0.09
17 0.06
18 0.09
19 0.57
2 -0.57
20 -0.3
21 0.2
22 0.05
23 0.46
24 -0.2
25 -0.18
3 -0.68
36 0.37
4 0.31
41 0.15
46 0.4
47 0.18
5 -0.73
6 -0.21
7 -0.21
8 -0.42
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 5 donor
5 1 10 11 12 13 rings
5 4 8 9 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61E3B00000001

> <PUBCHEM_MMFF94_ENERGY>
30.3405

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17916285282496945671
10816530 90 17906448832262782197
12124843 1 18336838485194427966
12166972 35 16271932563151109350
12592029 89 18186794786582972105
12788726 201 18341609343282971160
13402501 40 18342745083407541158
13533116 47 17846779615611910260
13544592 145 18412829075221691900
13761468 95 15090041877146746270
14114211 68 17678759859184489950
14251757 17 18342744030829375378
14931854 50 18264217902822705062
15163728 17 16662031553560320797
17093844 170 18409445929899208144
17627616 140 17684661922218776546
18336668 15 17462555110499482714
20642791 35 18267863883390517341
20693207 138 18270972258723961556
21279426 13 18340765945086990317
21781051 124 17823432650949849907
22393880 68 18266454317688976261
23559900 14 18272088357404749080
3298306 158 18260817181918928653
338550 245 18041829620025930416
340366 18 17604707918931969909
354706 35 17471000853604856932
404807 14 16767632935873315070
4403749 210 17481405494349887896
6138700 20 18409443661565586647
9709674 26 18342742965651280900

> <PUBCHEM_SHAPE_MULTIPOLES>
466.99
11.24
3.87
1.69
2.48
1
-0.14
-0.36
6.08
1.91
-1.01
1.47
1.14
2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.372

> <PUBCHEM_SHAPE_VOLUME>
270.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
