146149839
  -OEChem-06142410143D

 43 46  0     0  0  0  0  0  0999 V2000
   -2.2552    0.4947    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -0.2735   -1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    1.2660    1.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.0665    1.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.1888   -1.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -3.0531    0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.9845    0.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    0.6339    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    0.9516   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    0.2802    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -0.2932   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    1.5198    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.1346   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -2.0787   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.8932    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2534    1.1588    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.7842    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131    0.5354    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -0.8151    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    1.3006    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -3.3834    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546    1.1949    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    2.6918   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    2.5939    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    3.3267   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4178    0.8677    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.5063   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    1.6169   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -0.3948   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -0.2846    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.8622   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    0.0005   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    2.1965    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    2.0780   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.8854   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   -1.6941    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -3.9284   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -3.2810    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6853    0.6388    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    3.2530   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    3.1160    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307    4.4111   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4508    0.6092    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  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 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  3  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149839

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.28
10 0.09
11 0.3
12 0.2
13 0.72
14 -0.09
15 -0.15
16 -0.2
17 0.14
19 -0.15
2 -0.57
20 0.14
21 0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.18
3 -0.21
35 0.37
36 0.15
37 0.15
38 0.27
39 0.15
4 -0.21
40 0.15
41 0.15
42 0.15
43 0.18
5 -0.73
6 0.3
7 -0.71
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 5 donor
1 6 donor
1 7 acceptor
5 1 17 18 19 20 rings
5 6 7 14 15 21 rings
6 18 20 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B611CF00000001

> <PUBCHEM_MMFF94_ENERGY>
32.5007

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268137825163318458
10411042 1 17833833051427769331
10692045 39 18267015051560819642
11049842 53 18115896064768690806
11135609 201 18199761263038033105
11582403 64 18059568058196860175
11725454 13 18060697286592379191
11763715 3 17260748967772427638
12107183 9 18261945242532100602
12403259 415 18341909450001345543
12633257 1 18113336431246540461
12788726 201 17608956496233639779
13402501 40 18131349721670582992
13583140 156 17988366004664957094
13726171 33 18051440605509732840
13878862 14 17467061948664362101
13965767 371 17895473605572043767
14178342 30 18188216523231144590
14461889 52 17969521338144114937
14856354 85 18040999605101655118
15163728 17 18339362955422678771
15230672 131 18409166590075820098
15238133 3 18335709360078323060
15342816 4 10879699941250516079
15927050 60 18411697677810256950
17980427 26 18195796376231162423
20567600 254 18340480093575424077
21033648 29 18336844004184755869
21279426 13 18201449021839505270
212916 134 18408882923821016083
21756936 100 18341041995430023286
21814621 53 18271522113817248914
22149856 69 17974319576986722697
23522609 53 17531544182564560076
23559900 14 18267602241950671350
2838139 119 18060412534392221092
3411729 13 18338233765872210370
4938544 92 18338234981294583968
5104073 3 17973457507971917633
5265222 85 18124042484574585262
57124632 79 18120083979977735809
58260988 114 15792304833205824859
59755656 520 18408878542833152622
6009941 240 18413109485821615938
6086070 43 16486964129731174930
6328613 192 18409729565423790744
67856867 119 18047470020598714059
7226269 152 18202566176723480408
7808743 9 18409448111088440888
84936 182 18123475969138996379
9896288 288 18187935039733234218
9981440 41 18261682497844451299

> <PUBCHEM_SHAPE_MULTIPOLES>
498.42
16.63
3.8
1.14
27.09
2.42
0.24
-16.4
-2.41
-5.18
-0.7
0.8
0.19
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.71

> <PUBCHEM_SHAPE_VOLUME>
273

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
