23850013
  -OEChem-04242406023D

 48 49  0     1  0  0  0  0  0999 V2000
   -1.4625    2.5617   -0.0971 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.2999    2.6104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -1.3574    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    1.8247   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    3.7381    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -0.4623    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458   -1.6160    0.9537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.4683   -0.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7851    1.0042    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.8749   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    1.1007    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    0.0176    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -1.3542    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611   -0.6361    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.4036    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   -2.3119   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    1.7612   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.5391   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -0.5985    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    2.4965   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -2.5415   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.5337   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -3.4665   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -3.5931   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697    1.6615   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    1.3470    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -0.2198   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -0.7700   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -1.8553    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -1.9609   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -0.0872   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -0.2631    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619   -1.6872    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -2.4453   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -2.6184   -2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -3.0063   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -1.3392   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.7162    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058    2.8406    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    3.3584   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -3.1157   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -1.9619   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.6580   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1650   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    2.0155   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -4.0845    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -4.2904   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -3.0081   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  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
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23850013

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
11 -0.14
12 -0.18
13 0.46
15 0.06
17 -0.05
18 0.81
19 0.5
2 -0.38
20 0.28
21 0.44
23 -0.29
24 -0.3
3 -0.56
37 0.37
38 0.37
4 -0.43
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.49
7 -0.73
8 0.28
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 16 hydrophobe
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 11 12 15 17 rings
6 3 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
016BEC1D00000001

> <PUBCHEM_MMFF94_ENERGY>
67.9445

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18131345297928264350
10756046 5 18260830362725420492
1100329 8 17976827488565945961
11578080 2 16588565531849638564
12553582 1 18337949125361853097
13009979 54 18057614169977947384
13533116 47 18411136970261319483
14863182 85 18338226163753086424
17492 89 18341045324473523311
1813 80 18263072245549082362
20645477 70 18186798123455900395
20775530 9 18269266868274617122
22393880 68 18122617516813943085
23559900 14 18338790105105481210
23566358 2 18187358814029995596
4280585 95 18045214943614329138
59682541 52 18124281005372457351
59755656 215 18262529186037569364
633830 44 17967524658817787515
7364860 26 18336546109416450720
9709674 26 18408038533266758915

> <PUBCHEM_SHAPE_MULTIPOLES>
474.04
10.76
4.27
1.52
4.11
0.47
0.46
8.6
-3.2
-5.92
-1.41
-0.86
0.16
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.844

> <PUBCHEM_SHAPE_VOLUME>
282.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$