146152596
  -OEChem-06142410143D

 43 45  0     0  0  0  0  0  0999 V2000
   -3.9089    0.2583   -1.0858 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    1.1042   -0.7682 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    3.7576    0.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331    0.7705   -0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -0.0068   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -0.8018    1.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -0.6302    1.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.9179   -0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.1477    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    1.3236    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.9544   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    2.0730   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -1.2483    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    2.7867    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -2.0650   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    2.4741    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    1.4124   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    3.1496    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    2.5346    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -1.2818   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -1.5530    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -2.2248   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049   -2.7320   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -2.7673    1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -3.4391   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -3.7103    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    1.7369    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.5243    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.9025   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -0.4329   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    1.7073   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    3.1385   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759   -1.7722    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692   -0.3129    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    1.1310   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    4.0428    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    2.8998    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -0.8298    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -2.0361   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -3.3235   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -2.9780    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -4.1730   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -4.6555    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  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 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 23  3  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152596

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
61
95
53
86
59
9
16
79
77
28
88
5
82
89
99
52
21
20
73
67
118
3
29
106
17
102
112
62
64
96
7
65
63
84
4
76
23
26
31
104
50
10
83
74
115
25
72
44
114
70
90
110
6
109
8
54
116
41
36
46
58
105
92
117
24
13
2
49
75
38
107
32
35
22
113
55
51
108
45
48
42
11
91
80
100
12
68
40
98
66
19
78
39
71
103
14
18
81
27
111
101
33
15
30
87
85
34
43
69
60
57
94
56
47
37
97

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.37
10 0.09
11 0.09
12 0.3
13 0.2
14 0.71
15 -0.2
16 -0.05
17 -0.02
18 -0.15
19 -0.15
2 -0.08
20 -0.01
21 -0.15
22 -0.15
23 -0.18
24 -0.15
25 -0.15
26 -0.15
3 -0.57
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.18
41 0.15
42 0.15
43 0.15
5 -0.65
6 -0.21
7 -0.21
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 2 16 17 18 19 rings
6 20 21 22 24 25 26 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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61C9400000001

> <PUBCHEM_MMFF94_ENERGY>
30.6099

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10391435 84 18409720773630867736
10928967 22 17838626904374376007
11315621 136 18187930633591919436
11387372 6 18125734387180709062
117089 54 18341060674301647550
11796584 16 18042106769485705793
1361 87 18334855047521604111
13965767 371 8758761274309723557
14114211 80 16461664658601121381
14251757 5 18335134241917763653
14279260 333 18188204296340377298
14931854 50 18189321408194810895
16992787 43 9006790766010701395
17492 89 18338237192474793198
17627616 140 17902226711242698043
17909252 39 18122068868916981768
17974551 9 15908037060702707737
19315092 285 15336269217226314461
20775530 9 18114737243588733699
21315759 227 18044078279865061769
221490 88 18264202689484072008
23379529 103 18411141367917531234
23466295 7 18335710455041353353
23559900 14 18338788017841831921
3383291 50 18411689998951608803
3737641 26 18045789150233532163
395649 100 18336273337141123966
437795 150 18265071158485652958
445580 102 18265331883820487759
463206 1 18407755932628990489
5486654 36 18411987944452562729
56633871 153 18199474427578697975
613672 6 18267563819489582952
6371380 46 18337942391027699909
6433294 58 17975409440872563977
6823239 73 18410853278896789898

> <PUBCHEM_SHAPE_MULTIPOLES>
510.22
14.36
5.05
1.46
21.49
0.2
0.22
14.08
3.2
-2.07
-1.09
-0.42
0.6
2.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.907

> <PUBCHEM_SHAPE_VOLUME>
291.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
