60304518
  -OEChem-04232415553D

 49 51  0     0  0  0  0  0  0999 V2000
    2.8614    1.8343   -1.4412 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -3.0069    0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    2.6560   -2.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    2.0762   -1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.4253   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    0.1764   -1.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    0.3069   -1.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -2.3968    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -1.6619   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -2.0299   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.5950   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -0.8160   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -2.1227    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.6069   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    1.9867    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -2.5590    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -1.0009   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -2.7440    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -1.9649    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -0.3093    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    1.7531    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    2.3368    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758    1.0111    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    1.8694    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    2.4532    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    2.2195    2.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    1.5800   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    1.9799   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.2120    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -3.4771   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -0.5878   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.7930   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.2108   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -2.7129   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -0.7022   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -0.0388   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -3.2048    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -0.4192   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -3.4951    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499   -2.1120    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827   -1.0718    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    1.4813    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    2.5136   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964    1.2850    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764    1.6870    3.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.7223    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    2.3090    3.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    2.2970   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    3.0153    0.1015 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  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 28  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60304518

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.45
10 0.14
11 0.12
12 0.2
13 0.57
14 0.17
15 -0.01
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.16
28 -0.15
3 -0.65
35 0.37
36 0.42
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.55
6 -0.76
7 -0.62
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 11 12 16 17 18 19 rings
6 15 21 22 24 25 26 rings
6 7 14 20 23 27 28 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>
6

> <PUBCHEM_CONFORMER_ID>
03982C8600000001

> <PUBCHEM_MMFF94_ENERGY>
67.6767

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 18055882547166019848
11421498 54 12757427194531573830
11595378 159 16226035692137651965
1200032 147 17024330693404264156
12156800 1 16955591215074215928
12166972 35 18336549300577261898
12422481 6 18048842352242720056
12788726 201 17916599647463049696
13617811 41 18189889989668073837
14251757 17 17774443918547214129
14347329 18 18191311682764569364
15238133 3 18411981369184608414
17868525 174 18263354815705737850
18336668 15 18338515218682624616
18608769 82 18051140486522582203
20764821 26 18410847764116648473
338550 245 18407760326591335677
3680242 22 18339086960750644475
460360 51 18411420652503171619
463206 1 18271813380565689321
508706 21 18335124411497206949
513532 50 17131832131305828584
5776283 40 17688607364522535380
5895379 119 16629981948550154731

> <PUBCHEM_SHAPE_MULTIPOLES>
547.53
12.31
4.15
1.91
18.79
0.21
0.26
0.16
-1.38
-2.1
0.95
-1.54
-1.73
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1152.974

> <PUBCHEM_SHAPE_VOLUME>
306

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$