146149758
  -OEChem-06152423263D

 44 46  0     0  0  0  0  0  0999 V2000
   -4.0176   -1.9251   -0.4453 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.9087    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.1173    2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    0.9035    1.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -2.2576    0.8958 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -2.5695    0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    1.4626    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    1.5811    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.5106   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -1.1426    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -0.2935    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.1133    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.6930    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -0.4943   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    0.3181   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.8349   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573    0.2392   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    0.9195   -1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961   -1.1301   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    1.0582   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634   -1.6804   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3532    0.5080   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -0.8613   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6895    1.4131   -2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.4190   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    2.6018    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    1.0106    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.5526   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    0.7952   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    0.6857    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -0.7477    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.4016   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -1.0881    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.1517   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -1.2568   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    1.1092    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472   -0.3252   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    0.2151   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    1.8393   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    2.1268   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -2.7464   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2320    1.1456   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4787   -1.2898   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    1.8509   -3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  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  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 24  3  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149758

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.23
11 0.09
12 0.06
13 0.57
14 0.09
15 0.2
16 0.42
17 -0.14
18 -0.2
19 0.19
2 -0.54
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.18
3 -0.57
4 -0.51
40 0.15
41 0.15
42 0.15
43 0.15
44 0.18
5 -0.21
6 -0.21
7 0.26
8 0.22
9 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
4 4 7 8 9 rings
6 17 19 20 21 22 23 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>
08B6117E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.3869

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9294995899647233283
10299344 5 18409729543505758107
10595046 47 18261394404169987260
10666366 153 16487257634547823937
10692045 39 11095892570493005884
11524674 6 16988835095459159711
11638347 137 13326852249659717293
117089 54 17201653138494905262
12760667 363 17775275050801471713
13402501 40 18343577430869154343
13422730 43 11025805318957133785
13673619 4 15985108488204144408
13685833 64 18131624582645071019
14123256 34 17131837572786727952
14347424 109 11023820666088063214
14420673 8 18341607119381103971
14681490 219 17458344139172256100
14767858 380 18410016546390176348
15082195 135 18334301994101007200
15131766 46 10230024977676699250
15183329 4 18273214179833070203
15301273 46 15554449582612228680
20157964 124 17240485789238140186
20281389 69 8646479734959649934
20554085 129 14129057049861194796
21150785 3 18113337517973414748
21196832 93 18262524826081936955
21267235 1 17346599686077826833
23016692 55 17775004587656800984
23035841 295 18337101290285489651
23198884 109 16805602534830357171
23516275 100 16515974769774048388
23522609 53 18195550124249727424
23559900 14 18270666663036622449
2748736 6 12396299235980961439
2767999 5 12901547922919412303
2838139 119 11602823523017477707
2916195 48 8646486354105204777
3004659 81 18409441492749481793
34797466 226 17676488315721980574
4107672 100 18189047617458165029
439807 62 18339357474680905619
44249763 50 14273745074640631987
445580 126 11530474524169897479
465052 167 17846492630049383178
5104073 3 17274811428948220376
5265222 85 18337673117477570831
54076057 127 16343133766558737312
543368 44 15936406741569666229
5470011 282 18113056025795859535
59755656 215 18201716232903063823
8863177 126 18130778019032553331
9995097 26 17603872239245959027

> <PUBCHEM_SHAPE_MULTIPOLES>
459.95
24.53
1.95
1.78
0.39
0.97
0.58
0.38
-15.52
-1.7
-0.39
-2.76
-0.84
-2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.854

> <PUBCHEM_SHAPE_VOLUME>
263.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
