146153079
  -OEChem-06142410183D

 44 46  0     1  0  0  0  0  0999 V2000
   -4.9282    2.4419    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.2781    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    1.3282   -0.6457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    0.2387   -0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -1.8322    0.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -1.7717   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951   -0.8418   -0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6754    0.0521   -1.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3153   -0.4459   -1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622   -1.4566    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.1278   -0.7463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2327   -2.1034    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    0.1313    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486    1.4520    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.1276    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -0.5062    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.4804    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    1.1725    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    0.0340   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    0.4028    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    0.8978   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    1.3035   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -1.6533   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    0.2058   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    0.3737   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -1.1897   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -2.2289    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.7229    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.7220   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -2.5121    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -2.9540   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359   -0.1422    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998    0.2266   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436    2.1002   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -0.1563   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.0257    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    1.2395    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    1.7097   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    1.9031    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    0.9102   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.7065   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279   -0.4717    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    1.1682    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    1.6633   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  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 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  3  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153079

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
47
41
68
12
19
55
57
8
92
46
29
26
30
60
35
72
90
89
42
15
65
39
7
44
48
77
74
25
88
54
58
75
9
36
83
18
95
79
38
59
27
50
52
20
16
24
6
28
69
49
34
64
11
87
93
13
10
80
23
3
84
4
62
2
40
17
33
78
32
98
81
67
73
63
94
51
85
97
22
53
56
45
70
71
76
14
5
86
43
37
82
91
31
21
66
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
11 0.06
13 0.06
14 0.57
15 0.57
16 0.23
17 0.09
18 0.3
19 0.09
2 -0.57
20 0.2
21 -0.2
22 -0.18
3 -0.73
34 0.37
35 0.37
4 -0.73
44 0.18
5 -0.21
6 -0.21
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 3 donor
1 4 donor
5 3 7 8 13 14 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
08B61E7700000001

> <PUBCHEM_MMFF94_ENERGY>
32.8448

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14477243751946023838
106641 1 17603875511873790953
10906281 52 17968110724316987128
11135926 11 18334846205012214158
11315181 36 18187083996415850909
11545043 162 14764058021361086118
12011746 2 15841834447744964428
12107183 9 17906730306875236459
12166972 35 14548725253298495787
12236239 1 18413670197580091690
12403259 415 17203317923462569579
12788726 201 17703229499176836448
128620 24 12468638313543056899
13073987 5 18335139761167133947
13288520 33 9151172052341064041
13583140 156 18202282541557509347
13631057 29 18115870887232570691
13675066 3 17988636389924962955
13782708 43 11600007652648840252
13914758 101 12463579439284919059
14004511 7 18272081678656016451
14251764 18 18411697686536250227
14849402 71 17750807730171139996
14856354 85 18114748234484144358
15048467 5 18334858316466216596
15183329 4 18201718436152344472
17349148 13 13686293586884021691
17844677 252 18271527605862374264
1813 80 16515691000635596519
18927931 339 10591764324441035681
19377110 9 16950273010559084440
21033648 29 17560786745506295467
23081809 10 18411408510836327438
23198884 109 18408886234818665276
23402539 116 10231756686455400744
23559900 14 14548724141049977266
23590187 130 18272931605233675713
300161 21 18410286991352820272
3004659 81 18338797798225942650
4015057 19 11959430323913829759
4073 2 18041003955460609418
445580 37 18342469140449434156
5104073 3 18335413543546305027
542803 24 18343861117452659974
543368 44 18334012812982328748
57583515 80 11167945757698808773
59755656 215 14620802583043737708
6328613 192 18412547578759796600
7226269 152 17704073958719959689
7495541 125 12252196168444882286
90127 26 17846490473954701904
9996256 80 8574705802495358648

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
16.43
1.86
1.19
23.78
0.05
0.23
-6.72
1.66
-1.38
-0.37
-0.38
-0.04
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.136

> <PUBCHEM_SHAPE_VOLUME>
239.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
