150610
  -OEChem-09042101083D

 58 61  0     1  0  0  0  0  0999 V2000
    1.7875    0.4253    2.0136 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164    1.9121   -0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291   -1.1486   -2.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    2.8146   -1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    3.1755    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    0.9804    1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6239    0.0052   -1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6346   -2.0371   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    0.5074   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.4519   -0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -0.7403    0.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013   -0.9219   -0.3398 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3316   -0.6130   -0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8527   -1.1508    0.8559 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9377    0.8505   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.1655    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    1.0516    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943   -1.2122   -1.3139 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5543   -1.5483    2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -0.8487    1.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6030   -2.6677   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856   -0.8571    2.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.6357   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    2.4500   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -1.2679    1.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7394   -0.1989    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -0.0470    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289   -0.7616   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    1.3321    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4011   -0.0775   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    2.0161   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532    1.3113   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5689   -0.8115   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -1.5501   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -0.6853    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -1.9541    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290   -0.6400   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -0.7455    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -2.4306    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -1.7901    2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -1.8353    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933   -3.2775   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -3.0930   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411   -2.7602    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -1.6009    2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    0.1057    2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -0.9829   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.4129   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -2.2050    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.1816   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3772   -1.5289   -3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    3.7518   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -1.7496    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789   -1.8440   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    1.9468    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741    3.0978    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3447    1.8838   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4062   -0.4995   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 51  1  0  0  0  0
  4 24  1  0  0  0  0
  4 52  1  0  0  0  0
  5 24  2  0  0  0  0
  6 26  2  0  0  0  0
  7 33  1  0  0  0  0
  7 58  1  0  0  0  0
  8 33  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 50  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
150610

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.33
10 -0.9
11 -0.55
12 0.22
13 0.05
14 0.14
15 0.58
16 -0.04
17 0.12
18 0.28
2 -0.57
20 0.23
23 0.27
24 0.71
25 0.33
26 0.57
27 0.12
28 -0.15
29 -0.15
3 -0.68
30 0.09
31 -0.15
32 -0.15
33 0.63
4 -0.65
5 -0.57
50 0.36
51 0.4
52 0.5
53 0.37
54 0.15
55 0.15
56 0.15
57 0.15
58 0.5
6 -0.57
7 -0.65
8 -0.57
9 -0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 4 5 24 anion
3 7 8 33 anion
5 10 20 22 23 25 rings
6 27 28 29 30 31 32 rings
7 9 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00024C5200000002

> <PUBCHEM_MMFF94_ENERGY>
111.1146

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.312

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16443066097859090010
10625338 86 14345788324178978911
10670039 82 18339924818881931545
10816530 90 16153432783334975868
11386260 185 18408886269411266260
11828532 37 18264498441343037439
11973863 73 14907911440477287487
11991303 11 18059004107959489103
12047536 79 11531300248997214483
12082328 90 17489307456694989705
12166972 35 17632863023100555304
13150687 139 18333452041321631603
13673619 4 15626221325929784771
14294032 229 17771638858243081497
14931854 50 18114465574043744672
150020 25 18187643640035868419
15064981 194 17677631889867762715
15183329 4 18410856542908450169
15347590 135 10519988132328789542
15392192 104 14129063612734221697
15461852 350 18334858329915809399
15510800 12 14189301507843718469
1577012 14 18187362087385659001
1754911 235 18260823801133191789
17852330 53 9222693054471276924
18335252 114 18408040714904059428
19301679 30 12535356709561311867
20105231 36 17917709141982302327
2026 5 16773522061996354487
21344244 246 17845942809980720470
21781051 124 17489024976448441119
221357 26 18334577928216582008
23559900 14 18342177816785056248
23576562 1 18189341332284157999
249057 3 18411701001882146754
3004659 81 18412824681359216320
3044373 193 16701726250694103738
394071 54 14634875253278099991
3986486 107 18260557688758639710
4340502 62 8934999257427015112
4403749 210 14346089637509513617
504579 68 18334571361274870535
54076057 255 16153715340627685548
59521099 67 17988920093937739664
59521120 56 17702951318941780033
59682541 52 18335990792316369886
6438161 24 16271923809527627151
9689198 14 14057014814578078122
9953998 17 8574707997439846577
9962374 69 13685997822899270681

> <PUBCHEM_SHAPE_MULTIPOLES>
626.95
28.11
2.43
1.77
41.06
1.42
-0.23
-5.49
18.28
-2.67
0.37
-1.85
-0.62
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1341.01

> <PUBCHEM_SHAPE_VOLUME>
350.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$