70500445
  -OEChem-04252421373D

 62 65  0     0  0  0  0  0  0999 V2000
    7.5123    1.0962    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    2.3982    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4220   -0.0548    0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.3810   -0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.5963   -0.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.3981    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -1.9537   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -3.3136   -0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -0.2534    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -1.6778   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.7670   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -0.9197    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    0.3868   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -1.7639    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.7156   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -1.2603    2.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    1.0424   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230   -0.0460    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    0.5061    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.7253   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916    0.3817   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    2.5349   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    0.2808    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -0.9530   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -2.0359   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    1.3879    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -1.0639   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479    1.2858    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666    0.0587    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758    3.6166    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1393    0.1417   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -2.5161   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -1.7774   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.7466   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.7173   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -0.2440    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.8461    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -1.8007    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -2.7082   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    1.5239   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.9008    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -1.6210    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -2.0748    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    0.9248   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598   -0.3306    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337    0.7470    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3302    0.6042   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    0.7329   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.7075   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823    2.7856   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    2.9854   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    3.0420   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    2.3233    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006   -2.0082   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -4.0554   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -3.5779   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    4.3945    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    3.9229   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    3.5640    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2063    0.0257   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8443   -0.6059   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9662    1.1493   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 23  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70500445

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.37
11 0.37
12 0.14
13 -0.12
14 0.37
15 0.37
17 0.14
18 0.06
19 0.49
2 -0.36
20 0.72
23 0.31
25 0.41
26 -0.15
27 -0.15
28 0.08
29 0.08
3 -0.36
30 0.28
31 0.28
4 -0.84
5 -0.84
53 0.15
54 0.15
55 0.4
56 0.4
6 -0.62
7 -0.62
8 -0.9
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 8 donor
3 17 21 22 hydrophobe
4 5 6 7 20 cation
6 23 24 26 27 28 29 rings
6 4 5 10 11 14 15 rings
6 6 7 20 23 24 25 rings
6 9 12 13 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0433C05D0000000A

> <PUBCHEM_MMFF94_ENERGY>
124.2018

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.857

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408041818869072715
10299344 5 18186799188839885306
10411042 1 17910108351064456199
10554248 39 18262507109378446462
10906281 52 18114758087328992530
11007060 377 18341905082462717443
11315181 36 18333450959089476273
11719270 70 18411134719261158422
12082328 90 14549022074836790049
12236239 1 18113616811117359923
12616971 3 17967244304695912426
12838862 33 18340470215477476373
13533116 47 17167858652466684650
13560911 43 18411422834579205761
14118638 360 18131351865650073411
14251764 18 18333168366993929121
14294032 229 18263089816540638380
14849402 71 18114747152374295412
15131766 46 16734970061731706124
15183329 4 18408046216614961925
15238133 3 18412542107414060232
15276724 80 17748825211109316941
15419008 47 17132392822101477345
15461852 350 17703782665701126895
1577012 14 18335988584386629537
16989713 51 17273687866290356327
20281389 69 18408602552297576633
21033648 29 17346018070360178314
21150785 3 14692567736684000687
21623969 137 15430033241007713538
22033318 11 17969509199633372720
22122407 14 18188783841435039152
23081809 10 18186800318163323302
23198884 109 14979961367818906091
23522609 53 17968679175622842676
23559900 14 18059291079982069889
23569914 152 15620337602285526524
34797466 226 16702300178636771216
3663271 9 17894915134995186395
394071 54 16370733655920564412
4073 2 17532098370082719858
4197921 191 18333453144616270485
44249763 50 17131252658370756302
44555599 121 18260270771663473068
445580 37 18271255962334706005
5104073 3 17894912970753694858

> <PUBCHEM_SHAPE_MULTIPOLES>
595.45
23.6
2.59
1.5
5.17
0.73
-0.05
8.96
-1.62
3.18
-0.02
-3.57
0.14
-3.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1278.495

> <PUBCHEM_SHAPE_VOLUME>
328

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$