146152966
  -OEChem-06142410173D

 46 48  0     0  0  0  0  0  0999 V2000
   -5.2512    1.5485   -1.5454 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    1.8306    0.3450 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -1.4779    1.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.3369    0.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043   -1.9308   -1.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -1.5202   -1.9189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.3648   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.9668    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -1.1217   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.1199   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.1883    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    1.0445   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   -0.3890   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    0.4593   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -0.5621    1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -0.8088    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.4670   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -1.0479    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184   -0.7947   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    0.5503   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.6750    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    1.9905    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235    3.0647    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    0.9583    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.8438    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -2.1813   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -1.0736   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    0.5471   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -1.0751   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -2.1963    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -1.3146    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   -0.5310   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -0.7333    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.5297   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    1.4776   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    0.4088    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.2089    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    0.6220   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -0.8839   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -0.6408    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -2.1313    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    1.3325   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    0.7462   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913   -0.1091    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    0.5198    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0176    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  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
 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
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  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  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  3  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152966

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
36
33
31
28
24
20
49
10
45
47
11
50
44
56
25
13
46
17
15
27
30
51
35
7
18
48
34
3
6
23
32
29
16
53
21
37
38
22
9
54
41
52
14
55
26
12
2
5
8
39
4
40
19
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.34
12 0.68
14 0.3
15 0.3
16 0.57
17 0.06
18 0.09
19 0.23
2 -0.34
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.57
4 -0.66
46 0.18
5 -0.21
6 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 23 hydrophobe
1 3 acceptor
5 7 8 9 12 13 rings
6 4 7 10 11 14 15 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>
08B61E0600000001

> <PUBCHEM_MMFF94_ENERGY>
49.249

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15213308533836616188
10670039 82 15937264266034591838
10692045 39 14345785020879837520
10835480 77 18342457053946953708
11796584 16 17632574907957179503
12616971 3 14490192739030510898
12788726 201 18119246165034343313
12895836 83 18411696604067646771
12895837 130 18263927816272729844
13288520 33 12031789171653377427
13673619 4 9727366731874122856
14528608 73 18041000622328376383
14556957 393 16845024484346008840
14681490 219 18272650151600810264
14767858 380 16630812136238647896
15183329 4 18200035023557237863
15348495 7 11819286558809849429
15350500 55 18263640840145214808
16079462 125 18335135406170580616
16994733 274 18411412929999356264
173720 79 15502373430903151976
17857418 61 14764056823102152983
1813 80 14189573018575436666
18222031 100 13830128378041213354
18927931 339 13758354484331971061
19377110 9 16008745805978049529
200 152 13614228262443102667
20157964 124 18343304765107146990
20281389 69 17676486108172217217
21033648 29 17895204332961378754
21150785 3 17917988404063710109
21682296 61 9655585122922041656
21792934 111 16226597486639505285
23016692 55 13686301287965994960
23081809 10 16487262032124505530
23198884 109 18342460292826756267
23536379 177 18272934882140800343
23559900 14 17131537402112946323
23590187 198 10879986969830787207
24771293 8 18114180882411044388
2767999 5 17095241418988005950
2916195 48 18260264174714447256
293599 30 17603873252388657715
29717793 49 17632301112460699390
300161 21 18113333090062534107
3004659 81 17345757378820098022
3472631 163 18260828254734832456
34797466 226 18272093789946950143
3680242 22 16950562156136375916
4073 2 18409731802400593258
504579 68 16916796171469843804
5104073 3 17022902332983253825
5385378 56 17095516259031574810
543368 44 18334290977198572025
960060 61 17131830941547224366

> <PUBCHEM_SHAPE_MULTIPOLES>
437.97
18.67
2.09
1.42
10.78
1.05
0.14
11.77
-3.28
3.06
-0.1
-0.06
-0.56
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.689

> <PUBCHEM_SHAPE_VOLUME>
251.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
