67130674
  -OEChem-04162414503D

 44 46  0     1  0  0  0  0  0999 V2000
    2.3310    2.4244   -2.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    3.2722   -0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    2.3079    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960   -1.2532   -1.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -1.4453   -1.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    1.6398   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.1669    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -0.0537    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    2.1969    0.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7445   -1.3264    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -2.1810   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -0.1585   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.8346    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -3.5241   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    2.6869   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -3.1761    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -4.0060    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    1.7441    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    1.0809    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    1.0861    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    0.4722    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -0.5052   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459    0.8694    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -1.0852   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    0.2895    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526   -0.6877   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    1.6446    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    0.9027    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    3.0757    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.5599   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -1.8045   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.2025    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    1.1374   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -4.1710   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.5734    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -5.0447    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    0.6280   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    2.7542   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    1.5765    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -0.8607   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    1.6307    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -1.8492   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754    0.6080    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0568   -0.8606   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 26  1  0  0  0  0
  4 44  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67130674

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.65
11 -0.15
12 -0.3
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 0.62
19 -0.14
2 -0.57
20 -0.18
21 0.03
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
3 -0.57
30 0.15
31 0.27
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
5 0.03
6 -0.73
7 0.18
8 -0.18
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
3 1 2 15 anion
5 5 8 10 11 12 rings
6 10 11 13 14 16 17 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
0400553200000001

> <PUBCHEM_MMFF94_ENERGY>
54.5811

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.973

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18199762349654618638
11069576 57 18413385414967159511
11315621 136 18409731802511304487
12107183 9 17911810063871217481
12596602 18 17203608203180227171
13150687 139 18189630513382400340
13533116 47 18343299293234363881
1361 2 18408604794375779353
13692114 37 18127400379826299704
13836976 161 18261111911175296492
14068700 675 18271807853068820946
14863182 85 18341322379796517680
14931854 50 18337678520509746478
15001296 14 18340761633077065815
15003188 105 18336824178505746674
15183329 4 18337945707026879917
15250474 111 18343578569129952735
15537594 2 18270970050883580051
17138139 8 17842830294277385615
17492 54 17896346691499365652
17818456 19 17914059690247087977
19026451 147 18189887635071551490
19319366 153 18340762753662441214
20028762 73 18271805692811748686
20645477 70 18260548939393754033
20775438 99 18340474668710735711
20775530 9 17974856064401693586
23379529 103 17264417531247627774
238 59 18260561008631313434
25222932 49 17273677940135163261
3004659 81 18411979157065136185
46194498 28 17894349994830308557
463206 1 18342453794161734739
484989 97 18190759706774713202
59682541 52 18336532868844348831
6025842 7 18336265738156846156
7164475 11 18410014295248130017
960060 61 18409451409903197709

> <PUBCHEM_SHAPE_MULTIPOLES>
501.63
13.77
4.3
1.37
27.99
1.74
-0.07
3.58
-4.22
-6.73
-0.25
-0.2
-0.36
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1088.819

> <PUBCHEM_SHAPE_VOLUME>
272.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$