146152610
  -OEChem-06142410153D

 44 46  0     1  0  0  0  0  0999 V2000
    4.4825    1.5395    0.4412 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.3605    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161    1.7465    1.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    2.2042   -0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.3427   -1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -1.6759    1.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -0.6150    1.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    1.2601   -0.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.5217    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.4346   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    1.0320    0.0288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4100    0.1241    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.8646    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    0.9310   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    1.4025    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.1845    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -0.8936    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    0.9338   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672   -0.7475   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -0.8238   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -2.2768   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002   -2.2005   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -2.9271   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660   -0.1163    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9295    0.3967    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -1.2056   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -0.6538   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    1.1859   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473    1.1034   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    0.3294    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    2.9394    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    1.5917    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.7250   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    0.9469   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    0.9634    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.4923    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.7456    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5312   -1.7276    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706   -0.9337   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -0.2680   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -2.8581   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -2.7096   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -4.0017   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8726    0.8519    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152610

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.2
10 0.09
11 0.28
12 0.09
13 0.11
14 0.3
15 0.06
16 -0.01
17 0.08
18 0.57
19 0.2
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.2
25 -0.18
3 -0.65
37 0.37
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.18
5 -0.57
6 -0.21
7 -0.21
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
6 1 2 11 13 16 17 rings
6 16 17 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61CA200000001

> <PUBCHEM_MMFF94_ENERGY>
36.8277

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.634

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 47 18337124384826080163
11370993 144 18411702067170822481
11552529 35 17773028880936187175
11595378 159 16630527319582339160
117089 54 17840881668238813422
12107183 9 17841162051818037729
12236239 1 17274819190233665469
12516196 113 18409447016278176537
12596602 18 17274537745110969578
12633257 1 17775282763798156414
13402501 40 18260553307439122363
13533116 47 18343019991046829585
13617811 41 16370727015769548127
13673619 4 18334296422705394340
13685833 64 18261114058806507639
13914758 101 17988931029509082121
14216079 64 18261111842730223811
14341114 176 18412544310099507477
14347424 109 18131068216776346169
14386348 63 18186237337976137395
14617045 38 17603586309855561947
15183329 4 18336266761039090371
15361156 5 17895204354199020319
15537594 2 18130506431107260820
1577012 14 17203322347458336477
15880784 105 18271806847677669379
16994733 274 14691426530515795880
17349148 13 12396566417680888236
17844677 252 18412266103793557596
1813 80 16660644063658001109
19315958 150 18336269028539255073
20554085 129 14549018763111199743
21033650 10 16371569155481906964
21130935 74 18413110576554041699
21150785 3 12324247161819468759
21267235 1 18271526399778144606
21344244 181 18040721333284779202
21623969 137 18410570717419843386
21781051 124 15430049759831787977
221357 26 18335701611287063458
221490 88 18338232666402085598
23559900 14 18187077343321923892
239999 70 18186236234797153530
3004659 81 16660369190330847775
3178227 256 18341888585809928802
3383291 50 17531253889946163875
34797466 226 17458348563024961132
3633792 109 18410291377347944521
4073 2 18261396718888601243
4093350 32 18202282498096289082
4325135 7 17385726928475843900
439807 62 17822010861370236658
484989 97 18261691337293672026
5104073 3 18270108016635163592
59755656 215 17821447937481933923
7495541 125 18186517671325062110

> <PUBCHEM_SHAPE_MULTIPOLES>
479.92
20.89
2.39
1.16
37.18
0.7
-0.17
4.3
3.58
-5.25
0.11
0.33
-0.28
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.395

> <PUBCHEM_SHAPE_VOLUME>
273.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
