60407998
  -OEChem-04192404033D

 39 40  0     0  0  0  0  0  0999 V2000
   -0.4458   -3.1877   -0.3273 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    2.3350   -0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.6977    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    0.6135   -1.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.8396    0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.1711    0.8925 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.9361    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -1.1743    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -1.7103    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -1.5085   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.4383   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -1.7577    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    0.9913   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    0.2868   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -3.0241   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.1698    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.2047    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281    2.6044    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    3.1425   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    3.1037   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -0.2112    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531   -1.7579   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -1.2797    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.0362   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -2.8292    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -3.8705   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -1.9015    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    0.8083    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    2.8529    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    3.0448    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    2.8990    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    2.7144   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    4.2306   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    4.1467   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    3.0689    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    2.8188   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -0.6968    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148   -0.9337   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    0.3786    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60407998

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
20
16
45
26
71
52
12
46
8
29
50
57
31
28
49
1
34
19
2
56
69
25
3
51
65
24
64
68
53
15
47
17
48
63
54
11
66
7
60
39
35
58
55
43
62
41
30
59
32
33
18
23
44
6
42
38
36
10
22
40
72
37
27
5
67
61
70
14
21
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.33
11 -0.15
12 -0.15
13 0.08
14 0.57
15 -0.11
16 0.08
17 -0.15
18 0.3
2 -0.36
20 0.28
21 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
3 -0.36
4 -0.57
5 -0.57
6 -0.73
7 0.05
8 0.24
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 5 9 10 15 rings
6 7 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0399C0BE00000009

> <PUBCHEM_MMFF94_ENERGY>
58.5552

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 17185599014382289001
12107183 9 18048310051186861970
12403260 363 18411974767766984079
12507557 5 18335419088607247409
12978246 48 18409735066744342081
13140716 1 18120378906349146299
13583140 156 17675925400255145483
14251764 75 17553210904834914737
14466204 15 18409725149891293328
14508225 48 17768232871952272503
14790565 3 18335429019184046340
15256400 18 18411702075765960296
15442244 35 18409729573375415346
1601671 61 18409731751361528454
17834072 32 18267588996867544385
19591789 44 17977950077447914662
19930381 70 16825586501898527179
200 152 10087643706056499686
20621476 13 17399792697199226733
20775438 99 16546600751221708479
21033648 29 17846203467418979498
21267235 1 18265340679787442106
21279426 13 18198349459779595950
21421861 104 17824535284876588154
21709351 56 18339637966394955374
22749437 52 18411698773126332121
23402539 116 18271800258939231846
23559900 14 18202005426347487894
335352 9 18409447003472298918
350125 39 18410579526081334243
4214541 1 18337389443293137367
474 4 18267584594699840443
5104073 3 18263640826716215226
6328613 192 18335145336652128860
7832392 63 18410291454061470906
9981440 41 18409729526474128403

> <PUBCHEM_SHAPE_MULTIPOLES>
408.45
9.9
3.96
0.75
5.22
1
-0.03
3.17
0.73
-2.67
-0.26
-0.41
0.12
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.704

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$