68252278
  -OEChem-05062401583D

 40 42  0     1  0  0  0  0  0999 V2000
    4.4005    1.4744   -0.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.6634    0.3394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    0.1960    0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -0.9250    0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -1.0330    0.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -2.9971   -0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    3.6842   -0.6418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.6673    0.8435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1161    0.1095   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -1.2160    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    1.4103    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    0.6047    2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.4510    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -1.7407   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.3094   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.8667    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607    1.4194    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    2.5013   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -2.7246   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    2.5483   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -3.4595   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    2.1523   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    1.2135    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    2.4283    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.8944    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903   -1.1745    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    0.0484    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    0.1157    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    1.6125    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.2736   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -2.9209    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264    1.4071    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -3.1353   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    3.5044   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -4.4711   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    3.6932   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    4.5511   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    3.1822   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    1.6243   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    2.1744   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68252278

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 -0.05
11 0.28
13 0.41
14 0.67
15 -0.11
16 0.14
17 -0.18
18 0.1
19 -0.15
2 -0.87
20 -0.15
21 0.16
22 0.28
26 0.4
3 0.6
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
37 0.4
4 -0.62
5 -0.71
6 -0.62
7 -0.9
8 0.37
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 5 acceptor
1 7 cation
1 7 donor
3 2 4 13 cation
3 4 6 14 cation
5 3 5 9 10 16 rings
6 3 9 15 17 18 20 rings
6 4 6 13 14 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0411727600000001

> <PUBCHEM_MMFF94_ENERGY>
63.4856

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.99

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18130238149753092810
10411042 1 17402333071465470550
10498660 4 18409165523757593452
10608611 8 18195806254792650663
10616163 171 18408323314914593537
10670039 82 18335707182619516380
10759866 29 18260825995381549000
10871710 139 18268425909540991447
10906281 52 18335145302281301485
11615756 256 18340767018443692201
12390115 104 18271823331545763401
12403260 363 18194664991661306643
12596602 18 17095518556100346224
13140716 1 18265056830178697963
14114211 80 18129399200943361601
14223421 5 18339080363659771963
14251757 5 18196664106096725940
14341114 328 17530960336803855008
14466204 15 17832416497776799882
14787075 74 17388821073954583339
14790565 3 18266751344594988005
14957384 54 17316178260510344052
15575132 122 18187929542174659796
19784866 170 18410300232905831467
20101258 96 17399246738199647602
23114952 82 18058741186592175830
23366157 5 18116714015362036914
23536364 44 17700155222343369620
23559900 14 18125149438167491907
350125 39 18339645529795257978
3524813 1 18058723735944503363
5252454 2 18202001027488035203
53794403 172 17903076629452209541
54672768 99 18122337983046742996
6287921 2 18264217919559202476
7097593 13 17391334226886748235
7808743 9 18266741458117563248
81228 2 17407650262294187730
9709674 26 18125157130992288167
9981440 41 18335139816959790386

> <PUBCHEM_SHAPE_MULTIPOLES>
416.99
8.83
4.23
1.09
6.02
0.52
-0.5
-7.04
0.51
-0.19
1.47
1.2
-0.3
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.413

> <PUBCHEM_SHAPE_VOLUME>
229.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$