132313968
  -OEChem-06142410133D

 50 53  0     0  0  0  0  0  0999 V2000
    1.4958    1.7395    2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    1.7204    0.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    0.6130   -0.8238 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    1.4585   -0.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    1.6603   -1.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    0.4875   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    0.3271   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    1.0307    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    1.4618   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    2.1266    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -0.8343    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.2857   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -0.6823   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    1.5593    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    0.6447   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    1.1363   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    1.0034    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -2.0481    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    2.7228   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667   -0.7869   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -1.7392   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -3.1191    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -2.9658    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -1.6206    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -3.0190   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -4.1624   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    0.2311   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.6037   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    0.2128    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    1.4056    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983    2.3919   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    1.2085   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    2.3462    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    3.0592    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.8869   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.1769   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    1.9487    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    0.2534    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -2.1714    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    2.8490   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    3.3371   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    3.0624   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -1.2103   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -0.8646   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249   -1.6234   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   -4.0811    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -3.8105    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786   -1.5857    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.1958    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -5.1765   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  3  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132313968

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.3
11 -0.14
12 0.33
13 0.18
14 0.57
15 0.23
16 0.06
17 0.09
18 -0.15
19 0.06
2 -0.66
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 0.2
25 -0.2
26 -0.18
3 -0.63
39 0.15
4 -0.21
45 0.15
46 0.15
47 0.15
5 -0.21
50 0.18
6 0.2
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 26 hydrophobe
1 3 acceptor
5 3 6 11 12 13 rings
6 11 13 18 21 22 23 rings
6 2 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
5

> <PUBCHEM_CONFORMER_ID>
07E2F37000000001

> <PUBCHEM_MMFF94_ENERGY>
60.3993

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.545

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 99 18341047438024564630
11315621 136 18408606934087702930
117089 54 18270971150396026334
11796584 16 18263917761896493744
13383661 66 17828221100544236627
13402501 40 18341335607768528127
1361 4 18410575085307150990
13782708 43 18271519883853872727
13941219 33 18339380625081762707
13955234 65 17771338957587476280
14211702 104 18342461413639673534
14251764 30 18410291415269323014
14848178 5 18341327800076731122
14866123 147 18200037214423089241
14910302 57 18261100855729023268
15230672 131 17972593290814737275
15250474 111 18339647724887530378
15475509 35 18201716318796765010
15537594 2 17846216717614412580
17492 89 18340207376564440078
19958102 18 18260540126210384159
21033650 10 16878787072109880748
21279426 13 18336824199932623302
21315764 119 18187923928525465517
22393880 68 18187356593647616682
23559900 14 18338226176506658317
23569914 2 11021569780512478506
32027 91 18267013952439048898
329604 57 18413393150683170658
345986 75 17132120130464411130
373842 8 18200032816282444414
394071 54 16056310748184920120
404807 14 18262240989078227100
439807 62 18410013247111910298
44062 13 18335699412337524407
5104073 3 17704073975831237848
59755656 520 18339924802097882833
6437827 68 18409727331429237414
7970288 3 18341611538142841834

> <PUBCHEM_SHAPE_MULTIPOLES>
509.27
16.41
4.12
1.21
17.34
4.04
-0.26
12.36
3.21
1.69
-0.13
-0.09
-0.69
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.455

> <PUBCHEM_SHAPE_VOLUME>
282.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
