146152633
  -OEChem-06142410153D

 42 44  0     0  0  0  0  0  0999 V2000
    2.3080   -3.5143    0.1252 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -3.1026   -1.3369 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.8437    2.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -1.0186    0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    2.2779    0.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    1.8649   -0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    3.1165    0.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.6056    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -1.5192   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -1.3418    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -2.5192   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.9726   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -0.8325    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.8296    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    0.0552    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.2447    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.5814   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    1.7773    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.1417   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.2983    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    2.9570   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    3.6728   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858   -0.9402   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5291   -1.4660   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.9430   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -1.0824   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -0.8527   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -1.5905    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    0.6715    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -0.1632    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.9385   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -1.9132    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.7746    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.9967   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -0.7174   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163    0.8147   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.3623    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -1.0065    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    0.5676    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    3.4529   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    4.7482   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882   -1.9324   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  3  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152633

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.3
11 0.6
12 -0.11
13 0.58
14 0.23
15 0.09
16 0.3
17 -0.15
18 0.16
19 0.09
2 -0.3
20 0.2
21 -0.15
22 0.16
23 -0.2
24 -0.18
3 -0.57
31 0.37
34 0.15
37 0.15
4 -0.73
40 0.15
41 0.15
42 0.18
5 -0.21
6 -0.21
7 -0.62
8 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 24 hydrophobe
1 3 acceptor
1 4 donor
1 7 acceptor
4 8 9 10 11 rings
6 7 12 17 18 21 22 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>
08B61CB900000001

> <PUBCHEM_MMFF94_ENERGY>
36.1762

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 17398688804778408402
12916754 54 18271807878828107307
13009979 54 17774168868287573368
13134695 92 18264784172648273254
13899415 180 18192420875586279662
14250199 8 18335991912711756705
14713325 29 15656409658815728844
17492 89 18341612586378385479
20626108 58 18127123074482858730
20691752 17 17386010516186450529
20715895 44 17677878193341695933
20775438 99 18265038318938860575
21304303 282 17193177355527015788
21344244 246 18271533069830739478
21618674 68 18409448120005598473
22149856 69 18198352934888407643
22182313 1 17750250251867902947
22393880 68 17968927584125901869
23419403 2 13125963731223100044
23559900 14 18334860545200861107
238 59 18336559312066576264
249057 3 18196374707068741621
25222932 49 16270494530442655495
312423 11 18272661121246937937
46194498 28 18408319995279245207
474 4 18188770689944283713
5262128 65 18339654329993174601
59755656 215 18335138743270479580
6049 1 17751955550809605323
70251023 43 18337676321913375283
7164475 11 18341891866722032437
7364860 26 18410582790261961816
7832392 63 18049446937430000345
81228 2 17468786004143911466
9709674 26 18335427863420793913
9981440 41 18122345941505189656

> <PUBCHEM_SHAPE_MULTIPOLES>
453.57
10.05
3.98
1.53
20.01
0.76
-0.23
-2.95
4.06
-6.01
1.17
0.35
-0.35
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.653

> <PUBCHEM_SHAPE_VOLUME>
257.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
