146153063
  -OEChem-06142410173D

 49 52  0     0  0  0  0  0  0999 V2000
   -0.3577   -0.6250   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    4.2750   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.9741    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.2401   -0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    2.3800   -0.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696    0.8802    2.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531    1.5863    1.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    0.8247    0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -2.2174    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -2.1759    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -3.0162    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -0.9892    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.3042   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    1.0214   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.9571   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5790    0.5968    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -2.1042    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    1.0754    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857   -0.6274    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    0.3417    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    0.2981   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    2.2761   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043   -2.9980   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    3.0692   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127   -0.3220   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -1.5413   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -2.5356   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -2.7761   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -2.6871    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -1.3014    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -2.6851    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -4.0920    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -2.6615    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308   -1.7157    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411    0.9698   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    2.1514    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8860   -1.0909    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.3787    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -0.7340    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    0.4786    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    2.8583   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027    2.8312   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    1.5821    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -2.4356   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -3.4337   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -3.8188   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    0.1520   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381    0.3972   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869   -3.4177   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  5 41  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  3  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153063

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
143
77
101
20
139
119
27
71
93
112
122
144
87
29
81
50
35
117
128
107
134
142
25
24
92
103
62
30
97
135
19
23
137
127
49
121
40
37
41
109
75
120
72
118
74
126
42
48
88
116
146
113
46
63
148
13
12
110
57
86
22
47
59
108
2
43
79
52
96
32
55
80
9
76
125
28
36
90
114
100
34
131
83
98
17
94
38
33
58
95
123
60
130
3
106
39
138
140
54
31
51
99
132
21
15
115
141
65
26
16
136
133
102
70
68
4
6
69
147
124
67
10
84
82
85
44
11
105
111
64
73
18
56
61
45
8
7
145
66
89
14
5
78
129
104
53
91

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 -0.2
11 -0.2
12 -0.24
13 -0.05
14 0.35
15 0.06
16 0.23
17 0.26
18 0.09
19 0.09
2 -0.57
20 0.3
21 0.62
22 -0.14
24 0.62
25 0.2
26 -0.2
27 -0.18
28 0.1
29 0.1
3 0.31
30 0.1
31 0.1
32 0.1
4 -0.71
41 0.37
42 0.15
43 0.37
49 0.18
5 -0.49
6 -0.21
7 -0.21
8 -0.73
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 5 donor
1 8 donor
5 3 4 12 13 14 rings
6 5 13 14 15 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B61E6700000001

> <PUBCHEM_MMFF94_ENERGY>
45.2788

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18046073658000797282
10622 236 18201422706612130975
10693767 8 18340202995403094526
10906281 52 18263088880964988068
1100329 8 18334867125359881522
11331351 85 18055926393933600216
12107183 9 18051144592342727001
12166972 35 18272376347456198120
12236239 1 18131071510884217720
12596602 18 17846775208911810593
12616971 3 18342469123211211713
12788726 201 17774441724135800767
13167823 11 18413112749516706561
13422730 153 18338506547438832495
13782708 43 17312824840318867442
14784336 7 18201437047049080817
15250474 111 18273212015438591207
15274700 147 14647005396769569205
15420108 30 17333107329527322440
17138139 8 17985531489542835039
17349148 13 18130795537966542897
18681886 176 17917709123614762560
20028762 73 18271802385444584662
20511986 3 18273206496279021681
21033648 144 18042690670748409613
21033648 29 16732979873420598661
21197605 99 18046368562749867363
21585481 104 18116691038262112605
21709351 56 18409168775527845429
23559900 14 18259994789854618368
24771293 8 18412541020988112832
25147074 1 18273501187186184521
283562 15 17899991430906383170
3178227 256 18114762455378895840
3882209 13 16595868324773220123
4015057 19 18334861662288016665
439807 62 18199743804281168431
508706 21 16660635238197001509
6004065 56 18337383942078075040
602551 16 16271920545621183215
6443956 14 18188503384571162664
8272917 22 18335717026167580728

> <PUBCHEM_SHAPE_MULTIPOLES>
514.02
15.09
3.87
1.7
21.41
1.13
0.01
-7.28
4.78
-4.61
1.02
3.2
-0.8
-4.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1086.907

> <PUBCHEM_SHAPE_VOLUME>
287.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
