4143693
  -OEChem-04262411323D

 47 49  0     0  0  0  0  0  0999 V2000
    3.0916   -0.7125    1.8507 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -1.5068    2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.3945    2.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    1.0584   -1.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -0.2258    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.7427    1.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -1.7489   -0.8874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -0.9825   -0.6879 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -1.5292    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -1.3116    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -1.9687   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.5416    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -2.4008   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -2.8373   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -3.0548   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.6754   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    2.1758    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    2.4529   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.9533    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    3.0920   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -0.9146   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -0.3160   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -0.5174   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    0.5530    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261    1.7867   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8101    0.1501   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    1.2205    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7481    1.0189    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    0.6874    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -0.6318    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203   -2.5795   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -3.3514   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -3.7319   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    2.0945    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -2.2614   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    2.5644   -2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    3.4531    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    3.6973   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -1.5981   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247   -1.1915   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    0.7632    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    1.1213   -2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446    2.6394   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    2.1351   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7526   -0.0067   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908    1.8977    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422    1.5387    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  2  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4143693

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.45
10 -0.15
11 0.12
12 0.2
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 0.69
22 0.12
23 -0.15
24 -0.15
25 0.28
26 -0.15
27 -0.15
28 -0.15
29 0.42
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.36
40 0.15
41 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.76
7 -0.55
8 -0.55
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 12 16 17 18 19 20 rings
6 22 23 24 26 27 28 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
3

> <PUBCHEM_CONFORMER_ID>
003F3A4D00000001

> <PUBCHEM_MMFF94_ENERGY>
89.8054

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.815

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18043514050924491074
10483366 6 18268451108831282478
10670039 82 18059305300714005097
11578080 2 16879093972928408698
11828532 37 16701735073052950439
12403259 327 17748819726567889955
12422481 6 18194943193651190824
12633257 1 18187352234319569531
13944108 23 18408891706940388565
13965767 371 17984669369188941682
15238133 3 18261669380776653200
15420108 30 17984398988244274002
1601671 61 18411982481243157764
17492 54 18264231208799718660
1979834 28 18272083886016025203
20465049 17 18264503947306540404
20567600 9 18202294597377526757
21049683 271 17986400984091988502
21860390 5 18409730659975897655
22149856 69 17846510249282598771
23559900 14 18200877279914501183
338550 245 18268718221074111281
3411729 13 18041006175578477444
397830 11 18115328751950500427
474 4 18412260640916923395
508706 21 17752752551565936533
513532 50 17275106124161282452
5283268 108 18264203625802298968
58260988 114 16596150887046336050
58260988 587 16298398976352121326
8509985 295 18335415777187630973

> <PUBCHEM_SHAPE_MULTIPOLES>
541.66
12.87
3.61
1.98
28.05
0.22
-0.7
2.92
-0.32
-4.09
1.45
-2.56
0.04
-1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1152.585

> <PUBCHEM_SHAPE_VOLUME>
300

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$