4167865
  -OEChem-04262418343D

 47 49  0     0  0  0  0  0  0999 V2000
    3.4017   -0.9889   -1.6361 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.6082    1.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -0.6261    2.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -1.5875   -0.6349 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -1.1445    1.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.6913   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -0.6422    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    1.8106    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -1.7934   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    3.1612   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    4.2603    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -1.7097   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -2.0136    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -1.2529    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -1.1466   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.5692    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -1.5626   -1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.2950   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    0.6534    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    0.5252   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.4492    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    1.8723    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    1.6224   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    2.9590    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    2.8339   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    0.9658   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    0.5895   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754   -0.5431    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407   -0.8840    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992    1.9161    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383    1.5286    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009   -1.9123   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7980   -2.7274    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    3.4723   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471    3.0506   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -1.0509   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6670    3.9997    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1594    4.4251    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5711    5.2004   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -1.6797    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -1.6978   -2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.2296   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.6098    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    1.9915    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    1.5482   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    3.8997    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.6769   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4167865

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
134
116
41
21
78
90
36
11
31
71
43
131
48
96
101
128
130
93
120
98
111
70
60
50
4
53
117
83
88
14
7
100
61
75
16
55
74
58
59
124
86
13
77
33
10
62
57
133
20
25
127
19
126
94
17
68
35
12
22
79
123
72
115
102
28
82
54
69
112
51
46
121
113
95
87
106
49
23
30
80
91
5
37
125
52
132
119
84
9
42
64
135
99
89
8
24
27
114
56
76
66
97
85
129
67
105
92
18
26
38
63
73
40
29
81
122
108
65
103
2
47
3
6
34
118
107
45
15
44
110
109
39
104
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.2
12 0.09
13 0.54
14 0.12
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 0.1
21 0.54
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
36 0.37
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
4 6 7 8 10 hydrophobe
6 12 14 15 16 17 18 rings
6 19 20 22 23 24 25 rings
7 1 5 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
003F98B900000001

> <PUBCHEM_MMFF94_ENERGY>
72.1147

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 9871752377813485005
10498660 4 17345480473482549762
10556698 54 16485552206404072673
10674148 151 17969796344916233780
10904742 38 17170934987386650157
10981352 41 12541285263858921505
12107183 9 18188758453587973242
12422481 6 17967811605287960637
12596602 18 17531240708348523675
12633257 1 16444457095720704268
12661589 4 8286189569962880369
12969540 114 16773801432549612279
1361 4 9079118864428515736
14251764 30 9439392528793865665
14341114 328 17750791241437352558
14739800 52 18264480848888110912
14848178 5 8646497301560247117
14951699 99 18186810204993474621
15163728 17 18272941526671738503
15238133 3 18411130338462491090
16067690 210 17967531255814591465
16708801 149 18126277550642648409
20567600 247 10519716587121021612
20691028 202 17986400988882444649
20843269 155 9079105653710434801
21302155 148 18410575085323007645
21585481 104 13901906662589037265
22122407 14 18189899892670609856
23559900 14 18271251512585693998
23569914 2 17700093777940905433
2748736 6 18338509739133030077
2838139 119 18272366516101685109
29717793 49 12607141615645756635
3472631 163 18340486656728297749
3680242 22 18113615664361169857
439807 62 10303807705827332805
5104073 3 17458340879286439571
8863177 126 10881405335335340349
960060 61 13973139742647862194
9849439 229 18335705984576393097

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
15.81
4.13
1.75
22.3
4.47
-0.12
17.66
-1.5
5.18
-0.01
-2.58
-0.5
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.975

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$