146152624
  -OEChem-06142410153D

 50 51  0     1  0  0  0  0  0999 V2000
    1.7945    2.4763    1.5149 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    3.5149   -0.2487 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    2.8128   -0.2007 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.1582   -1.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.6268   -0.2746 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8951    0.2487   -0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -1.9960    1.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -1.0427    1.3773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.1977   -0.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3397    0.0114    0.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6047    0.8137   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -1.1218    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -1.2962    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    2.5281    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.3693   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -2.7953   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -0.7220   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -1.0623    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -0.9135    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.0307   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -1.1303   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    0.0138    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -0.6609    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759    0.2519    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0075    0.9951    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    1.2827   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.2384    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.3486   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    1.1109    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -1.2946    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -2.0641   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -3.2832    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -3.3137    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -2.9816   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.7618   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -1.3013   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.3146   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -1.5644    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -1.5066    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.0217    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    0.8875    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -2.0523   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -1.2842   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.1675   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    0.9660   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683    0.9062   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.3823    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891   -1.5539    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101   -1.0036   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    1.6546    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  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 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  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
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  3  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152624

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 0.06
11 0.27
12 0.27
13 0.27
14 1.02
15 0.57
19 0.23
2 -0.34
20 0.3
21 0.09
22 0.09
23 0.2
24 -0.2
25 -0.18
3 -0.34
4 -0.57
41 0.37
5 -0.81
50 0.18
6 -0.73
7 -0.21
8 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 4 acceptor
1 5 cation
1 6 donor
4 13 16 17 18 hydrophobe
5 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B61CB000000001

> <PUBCHEM_MMFF94_ENERGY>
47.8642

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 17988632009754342031
10366900 7 18040426711513063607
10674148 151 16298386829672892096
10688039 33 18261111833544450612
10692045 39 18408329874315767123
11045977 3 18261115218252667739
11089746 13 18411698799312627047
11135609 12 18260818306858131352
11370993 144 18261393411969062895
11405975 8 18337673122094252363
11421498 54 12107774207919053862
11456790 92 18338524045668743049
11578080 2 17315656224831907984
11796584 16 17749398078316323554
12107183 9 18342177748398070059
12107698 1 18412823569421764993
12166972 35 17632856442951986771
12236239 1 17632573894033134839
12553582 1 18341320142361246990
12616971 3 17988638636435244429
12633257 1 18339936969138176859
12778500 126 18261115153801784449
13134695 92 18412544353313041420
13544592 145 17967811678333656547
13583140 156 18194411219223538387
13673619 4 17822008670709627214
13782708 43 18040715900863123851
13785724 45 18127982905661063982
13878862 14 18340187679655030277
13914758 101 18130791097587485451
14117953 113 17988648463178103477
14341114 176 18408045134488794861
14466204 15 18268994193970316601
14617045 38 17167864136497019203
14739800 52 16700321152069883904
14790565 3 17471579205781441612
15042514 8 18052256198792988972
15183329 4 18408606933775882369
15238133 3 18338811013317813397
15420108 30 17271425101503881748
15475509 35 17313649487198622464
15475509 84 18202286870621449489
15527383 91 18409448098140112052
15849732 13 17632296774443243790
15961568 22 13326572990427637714
1813 80 18202293476765524798
18222031 100 18131360695738850382
19301679 30 18196652883136412282
20739085 24 18272933856186844684
20832881 197 18187082840763810603
21065198 57 18263648527476583595
21304303 94 14056715717160960760
21792961 116 18187921721782836742
23559900 14 17749108945375377015
23622692 88 18131914853746465327
249057 25 17846504738522423257
3411729 13 18266178516633244524
3472631 163 14620503558239746547
34797466 226 16588033402814116070
4015057 19 18339069519310201575
4073 2 17896606274352762755
437815 12 18409170969749608079
465052 167 18412268345666200990
5104073 3 18340775961430577739
513202 73 18054520097456298406
57724786 102 18262518216638653165
5895379 119 14691471566741138088
6371009 1 17775005670453004617
6371380 46 18113896053280620299
8509985 295 18413389843025407901

> <PUBCHEM_SHAPE_MULTIPOLES>
466.87
16.36
2.64
1.29
24.97
2.15
0.02
-3.74
-3.58
-3.13
-0.39
-0.13
-0.29
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.008

> <PUBCHEM_SHAPE_VOLUME>
274.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
