18225385
  -OEChem-04192404403D

 41 43  0     0  0  0  0  0  0999 V2000
   -3.5995    1.4888    0.1649 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -2.6114   -0.0082 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    1.4663    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    3.4670    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    2.2537    0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -0.1271    0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    3.4696    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    3.1998   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    1.0940    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    2.3837    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    1.1049    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.1076    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -1.6436   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934   -1.5437    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -2.6158   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -1.1934   -2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    0.4468    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -2.5159    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -3.0518    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.8806    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    0.7411   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.9135    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -0.2920   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -1.6193    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    4.3009   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    3.7401    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    3.2575   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    3.8864    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.5001   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    0.6126    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -1.1354    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -3.0421   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.1978   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -1.1705   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -1.8747   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -2.8559    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757   -3.8084    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -1.1769    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    1.7732   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -2.9474    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352   -0.0634   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18225385

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.37
10 0.57
11 0.34
12 0.18
13 -0.14
14 -0.15
15 -0.15
16 0.14
17 0.08
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
3 -0.36
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.42
6 -0.63
7 0.3
8 0.23
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
5 1 5 7 8 9 rings
6 12 13 14 15 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
011618E900000001

> <PUBCHEM_MMFF94_ENERGY>
72.9188

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 17108740961257889778
10483366 6 18199446841551531879
10616163 171 18340206293641798838
10928967 22 18202006572739837686
11552529 35 18060417997753820768
12107183 9 18269854145872063923
12422481 6 17774181049094912671
12553582 1 18196936788604884172
12633257 1 16199875080085803435
13140716 1 18341620355927173425
13544653 18 18337111258514121932
13911852 28 18194123151910216075
13911987 19 17106517164224506661
14767858 380 18118138076863234428
14790565 3 17762620586188064937
14844126 61 18341607092651081019
14866123 147 18410578345350333099
15042514 8 18410297995550104329
15250474 111 18116706327745045842
15352361 1 18410012177854769354
17492 89 18338234976282191946
1813 80 18127709316222468983
19141452 34 18338801087543195792
21133665 82 17764307237399022174
21315759 227 17968652856041958562
21478907 32 18410856607475500977
221490 88 18410857677064964472
23559900 14 18340477881957917336
314194 84 18196094562956665402
329604 57 18261678172743519510
3421961 26 18123472940738673033
345986 75 17700713993109080345
4073 2 18337671915630234154
44062 13 18339364063392436778
4616759 239 17915442919245756320
46194498 28 17170108394205279398
5104073 3 18342172242350165768
5309563 4 18194123138598013803
5486654 36 18408047311979062097
559249 180 18265610970689841304
613672 6 18193254506909980683
6431902 208 18409447007830848626
70251023 43 18195239143084244795
7970288 3 18195245748359720323
9709674 26 18198907998579648772

> <PUBCHEM_SHAPE_MULTIPOLES>
468.78
12.29
4.53
1.12
17.7
2.29
-0.33
-10.34
0.3
-4.06
0.2
-1.55
-0.78
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.711

> <PUBCHEM_SHAPE_VOLUME>
265

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$