42628504
  -OEChem-04232404483D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.0288    0.8335    0.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -2.2975   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    0.8367    0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    3.3953   -0.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    2.9981   -0.8651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -3.2746    0.9728 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -2.1346   -0.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.1628    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    1.6692   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    0.0058   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    1.3062   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.4827   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    1.8316    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    2.5628   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    2.9258   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    0.3925    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    0.1859    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    1.3431    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -1.0917    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.6893   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -1.6794   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.9259    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -3.0637   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -3.8098    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -0.5098   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    2.7323    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    3.6048   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -0.1352    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    1.8639    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -1.0901   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329   -1.5321    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    2.3092   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    3.9303   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -3.5441   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -4.8933    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -1.7003    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -2.9708   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  2  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42628504

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 -0.15
11 0.4
12 0.09
13 -0.15
14 0.41
15 0.16
16 0.4
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 0.54
21 -0.15
22 0.16
23 -0.15
24 0.16
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.4
33 0.4
34 0.15
35 0.15
36 0.37
37 0.37
4 -0.62
5 -0.9
6 -0.62
7 -0.8
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
1 7 donor
3 4 5 14 cation
6 3 4 9 11 14 15 rings
6 6 19 21 22 23 24 rings
6 8 10 12 13 17 18 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>
8

> <PUBCHEM_CONFORMER_ID>
028A759800000001

> <PUBCHEM_MMFF94_ENERGY>
91.9531

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17170974543438703409
11014199 57 18050006889385680371
11370993 144 17988928846716363976
11552529 35 17774439528494538435
117890 22 18343306997946945334
12363563 72 17970060265068680091
12403259 327 16485582133276812667
12422481 6 18195555734178129667
12553582 1 18049445038927556103
12633257 1 17988657250164271562
12990986 174 18408602565620536394
13140716 1 18341897398096259570
13402501 40 18199190572783462558
13583140 156 17202477986372777281
13785724 45 18121523481402169459
14251757 5 18267038167253901382
14863182 85 17470170726663603044
15422964 175 18194115441715250455
15927050 60 17476357198153120205
17627616 140 16823352788087825838
17913733 40 17274240877957680650
1813 80 17603865666980489117
19141452 34 18411982481549275521
20775530 9 18341617074250178346
21133410 58 17689134035325583479
21421861 104 17832441060889177707
221490 88 18341895195484613122
2255824 54 16966329470785502037
23559900 14 18339637829388596044
3298306 158 17762048844372278471
340366 18 18041004985910038173
56633871 153 18268440207909840443
6371380 46 18055354634844129584
6433294 58 18195526991914371850
7097593 13 18053392277477047459
9709674 26 18341322349293805356

> <PUBCHEM_SHAPE_MULTIPOLES>
457.27
8.86
4.75
1.12
5.9
0.77
-0.1
5.47
-1.58
-3.47
1.17
0.47
0.08
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.779

> <PUBCHEM_SHAPE_VOLUME>
241.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$