146149783
  -OEChem-06142410133D

 47 49  0     1  0  0  0  0  0999 V2000
    5.1380   -1.5571   -0.7995 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -3.6418   -0.4047 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.2978   -1.1924 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -0.3108    0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    0.7969   -2.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.5918   -0.7691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541   -2.9382   -0.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -2.7363    0.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    1.4980    1.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    0.4278    1.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.7361    0.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5807    3.2351    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.3795   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    4.1378    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -1.5402   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    3.8648   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.6927   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    0.0622   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    0.8433   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -0.8598    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    1.0207    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783   -0.6095   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -0.6062    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -2.0003    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295    0.0266    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -2.3772   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910    0.5471    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    1.2304    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    3.3991    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    3.5370    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    2.2089   -2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    2.0364   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    3.9735    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    5.1891    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    4.2090   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770    4.4397   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    0.0115   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.3323   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    0.7571    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -0.6391    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389    0.0895    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748   -1.4669    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1538   -1.5570   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467    0.0267   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -2.6740    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -2.1755    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4550    1.0088    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  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 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  3  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149783

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.34
11 0.48
13 0.3
15 0.23
17 0.09
18 0.06
19 0.57
2 -0.34
20 0.09
21 0.3
22 0.2
23 0.3
24 0.18
25 -0.2
26 1.02
27 -0.18
3 -0.34
4 -0.28
47 0.18
5 -0.57
6 -0.66
7 -0.21
8 -0.21
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 27 hydrophobe
1 5 acceptor
5 4 9 10 21 23 rings
6 6 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B6119700000001

> <PUBCHEM_MMFF94_ENERGY>
29.67

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18335974385809896573
10692045 39 18340776970906381515
10721379 63 17458356268386343836
10764073 3 17055287185148525805
107951 10 17118600277838673284
10928967 22 16878212169484008251
11211813 74 9511192824764861483
12107183 9 18342178848031082563
12633257 1 18339922723132621241
13135754 10 16915113807052167602
13583140 156 17201348818486289579
14347424 109 17988637471903170875
15003188 3 18411144619007885975
15238133 3 18201445822115496689
15422964 175 18340755001594475272
15664445 248 18263652912897058924
17818456 19 18273220798635817913
17974551 9 17417523614570327776
1813 80 18259703384892244484
20429552 37 18343863290954401879
20567600 254 11024103239769241043
20642791 268 18197205065174059049
20775530 9 18336816490751286918
21421861 104 18334860575345045589
21591331 117 18041002808450827871
2260408 40 18340200890283154232
22849341 161 18334586719998786785
22889206 1 17485911240817166217
23466295 7 17981044107685307846
23559900 14 17987540219918614623
255183 313 17550911083381510232
3117164 225 18411704314019136107
314173 41 18335132107451055170
3737641 26 18343861122248891158
38695281 34 17760928837662290700
437815 12 18339636750823901111
44317340 157 9871209249577525555
563151 74 17201891899530505976
57634706 280 8430013336328562431
6443956 14 18411699906580798130
7097593 13 18199742708093303365
8509985 295 17060338539482872713

> <PUBCHEM_SHAPE_MULTIPOLES>
497.18
13.35
4.59
1.69
24.17
1.78
0.33
-9
-4.97
-5.64
0.94
-0.68
0.71
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.781

> <PUBCHEM_SHAPE_VOLUME>
285

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
