146152948
  -OEChem-06142410163D

 45 46  0     0  0  0  0  0  0999 V2000
    3.8389    0.6333   -2.3936 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -1.4994   -1.9362 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -0.3576   -2.1793 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -0.7368    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.1523    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -2.3720   -0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.9383    0.7450 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    0.0086   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    0.0555    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.3816   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.5808    1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    1.9052    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -1.1027    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    1.9370    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -0.3143   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -1.0401    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -0.8977    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.0979    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -0.9634    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    0.1280   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433    1.1913    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491    2.3510   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829    3.3002   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -0.9411    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.7046   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.3653   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    2.1197   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    0.6708    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -0.1366    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    1.2848    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    2.9159    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -2.0846    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9712    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    2.2498    2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    2.6887    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -1.4000   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.6241    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    0.0879    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -2.0942   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.3660   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -0.2024   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    0.5705   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    1.5257    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238    0.7609    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0789    4.1422   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  3  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152948

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
13 0.3
15 1.02
16 0.23
17 0.09
18 0.06
19 0.57
2 -0.34
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.34
36 0.37
4 -0.57
45 0.18
5 -0.73
6 -0.21
7 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 23 hydrophobe
1 4 acceptor
1 5 donor
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61DF400000001

> <PUBCHEM_MMFF94_ENERGY>
33.7984

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 16630531760520779590
10447042 23 15769775723861722686
10498660 4 18341332215229290953
108634 29 18200312117625485696
10912923 1 16877946078810813811
11069576 57 15338561509717587572
11552529 35 15359131332543534473
12403259 415 18272097123068483411
12422481 6 16661193742389213925
12596602 18 15213312941080074137
12616971 3 16515401850673458245
12633257 1 16153421757747809339
12916748 109 18335987579369654803
13257819 101 18057876038798469936
14251757 17 18272933825805783609
14950920 106 14490478543640490461
15210252 30 17822026310483846772
15238133 3 18040435486452749284
15342816 4 12679458677300178859
15484559 13 15111750789912999129
17349148 13 16950836020199124563
17844677 252 17774737423548226179
18186145 218 18201452397061508971
19377110 9 17167865283864729963
20645477 70 16773250577324459606
20775530 9 15478773384386210718
21033648 29 18411703209637268003
21033650 10 18261128373463052499
21054139 6 12895065232706585964
21315763 129 18338790229949787193
21864079 5 17531545251188308053
22289505 5 18059857255651141656
22393880 68 18341898480665622279
235170 7 18060425733121828615
23559900 14 17846505798715122366
23590187 173 18408325496968723146
239999 70 16773253876075601606
249057 25 17313379063188834603
268830 7 16443351991781836543
2838139 119 18055902445597027648
3004659 81 16271665419889473222
3052486 1 18040998418957743772
312423 11 15337744663099672562
32027 91 17774169976674953694
328310 1195 17988916803659935401
341906 21 18260547840087529501
3459 39 17823124645686092373
34797466 226 17989488558818006747
46194498 28 17916585491740867593
508706 21 18335128805154266293
5104073 3 16081377396314203561
5281201 14 18059583519952108843
57724786 102 15936705799519994734
5895379 119 18186807967410582516
633830 44 17240773860715425155
7064713 232 17967810527287618285
960060 61 15698278889417696145

> <PUBCHEM_SHAPE_MULTIPOLES>
430.7
14.23
2.64
1.93
13.74
1.41
0.72
7
1.16
4.48
0.01
-2.84
0.21
2.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.074

> <PUBCHEM_SHAPE_VOLUME>
248.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
