146153054
  -OEChem-06142410173D

 42 43  0     0  0  0  0  0  0999 V2000
   -5.2426    1.7692    1.0569 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132    2.2081   -1.0061 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333    0.2307   -0.4600 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -2.2645    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    0.3885   -2.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    0.9007   -1.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -0.5703    0.9839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    1.7034    0.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    1.1479    0.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.0171   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -1.3758   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    0.5661    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -1.3678    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    0.0092   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.6751   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -0.3914    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.1318    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -1.0927    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.8240    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -2.1647    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.6516   -1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    1.2412   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877    0.6119    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    1.1019    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -1.8197   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -2.0417   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    1.6595   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.3768    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -0.9577    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -2.3940    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    0.2005   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -1.0789   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -2.4721   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.4172    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688   -1.5131    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -3.1560    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -2.2589    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -0.9529   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -1.3798   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -2.6475   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    2.6931    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9576    1.5366    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 23  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  3  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153054

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
46
133
45
16
41
74
84
144
87
141
62
104
33
26
142
95
110
12
8
68
82
35
100
51
15
60
21
85
120
56
31
80
151
88
117
115
83
154
94
37
17
91
20
76
155
103
78
53
140
14
119
4
92
47
99
23
75
96
89
61
54
122
3
130
67
28
30
34
139
109
138
137
77
124
127
52
63
136
27
57
70
159
39
111
6
7
40
123
19
148
38
42
10
36
98
69
9
32
48
81
71
131
114
5
22
143
121
25
73
49
146
79
126
64
128
55
86
129
113
116
147
65
29
107
50
43
118
106
125
105
18
149
145
2
135
13
101
97
93
112
158
108
24
102
156
59
153
150
58
90
152
132
66
72
44
157
134

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.18
16 -0.18
17 0.2
18 0.72
19 -0.33
2 -0.34
22 1.2
23 -0.2
24 -0.18
3 -0.34
34 0.37
4 -0.57
41 0.27
42 0.18
5 -0.21
6 -0.21
7 -0.73
8 0.3
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 24 hydrophobe
1 4 acceptor
1 7 donor
1 8 donor
1 9 acceptor
3 15 20 21 hydrophobe
5 8 9 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B61E5E00000001

> <PUBCHEM_MMFF94_ENERGY>
22.9837

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18059856208196079395
10319926 262 12107783047204199260
10366900 7 14333407831165110254
10411042 1 17834113422582177643
10498660 4 18413110537118003521
11089746 13 18261108608793728364
11315181 36 17968658332304283738
11646440 116 18336559252264757696
12166972 35 17750237066223644276
12236239 1 18260828181261614946
12507557 5 17458068179011822670
12616971 3 17530975691063849404
12633257 1 15213028162803735012
12788726 201 17202487693246695385
12838862 33 18261659411725620684
13631057 29 18262518221092044931
13690498 29 17774427408788088511
13911987 19 16128379311584775176
14386348 63 16630807698857053023
14790565 3 17840317618889334385
15183329 4 17458343044524540438
1577012 14 18260261950485864650
17980427 23 18335423508524455372
20511986 3 18335126567143436904
21033648 29 15574992806558408327
22950370 63 10735888257471096380
23198884 109 17560806485255310025
23227448 37 18187088330491371095
23402539 116 18411418427699295942
23559900 14 18059849584744631832
23590187 156 18341332275469550738
249057 25 17604435218536359174
2838139 119 18114179752881858060
300161 21 18409165485218587934
3545911 37 18408609136434715258
474 4 17604156964389201850
543368 44 18341612590583785809
57724786 102 16154005641830651148
59755656 520 17167865270362883466
633830 44 17458073641946823411
67856867 119 18335423529946855612
9981440 41 18333739030503705002
999808 66 10807932712719295836

> <PUBCHEM_SHAPE_MULTIPOLES>
441.31
17.15
2.08
1.23
26.09
0.14
0.45
-6.47
-0.14
-3.15
-0.13
0.03
0.08
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.276

> <PUBCHEM_SHAPE_VOLUME>
253.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
