74686536
  -OEChem-05052403083D

 42 44  0     1  0  0  0  0  0999 V2000
    2.5005    2.0497    1.3814 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -2.3716    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890    2.1213    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   -2.2544    0.7208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8811   -1.8625   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807   -1.5766    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -0.2721    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    0.0569   -0.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    2.2606   -1.8836 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8358    0.9268    0.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6718    0.0073    0.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6515   -1.1647    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016   -0.2768   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    2.1882    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    0.8559    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    1.1277   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    0.9420   -1.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2148    0.9490   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.6013   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.2693   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.9416   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438    0.8599    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052   -1.5618   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    0.2398    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161   -0.9710    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    1.3698   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.0425    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -0.7227   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    2.6762    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    2.8486   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    0.3399   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    0.0226   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    1.2053    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336    1.7295   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    2.1608   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    2.6708   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.9429   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -1.4139   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    1.8053    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751   -2.5051   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    0.7106    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2768   -1.0307    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 25  1  0  0  0  0
  6 42  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
74686536

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.45
10 0.44
11 0.28
12 0.58
13 -0.14
14 0.37
15 -0.28
16 0.57
17 0.71
18 0.14
19 1.05
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
28 0.37
3 -0.57
35 0.45
36 0.45
37 0.45
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.45
5 -0.9
6 -0.53
7 -0.39
8 -0.65
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
1 9 cation
1 9 donor
3 4 5 19 anion
4 7 10 11 12 rings
6 1 7 10 13 14 15 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0473A04800000001

> <PUBCHEM_MMFF94_ENERGY>
62.0584

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.211

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16484985107427476394
12107183 9 17626117343238893323
12166972 35 17967816050821893484
12236239 1 17203611505862728456
12596602 18 17917999408202615035
12616971 3 17632853131532272749
12730499 353 18411136978856509288
12916748 109 17894630353289244140
13073987 5 18343301436159612608
13402501 40 18334298695091630323
13782708 43 17968657108265511082
1420 363 18040999557345051755
14341114 176 18273218599216994521
14350574 20 18411139130054797796
14849402 71 17987512796458491208
15142383 8 14692579809963579712
15183329 4 17989486324849599983
15238133 3 14979962488319924563
15799311 1 18059587926430630647
15880784 105 18343304790729297035
17349148 13 16515689922472022373
17844677 252 18410012100355668380
18222031 100 16732983128261510628
18335252 98 18261116304673587450
18608769 82 18337672039704309042
20645477 70 18271807891908415510
21150785 3 17022912254801104318
22393880 68 18115296761873666212
22950370 63 18131069350790195217
2303208 19 18333734598112480143
23522609 53 18196402318517293025
23559900 14 18334284392924445893
34797466 226 16950289532738966620
3737641 26 18269560450880082135
4073 2 18264490761556780563
4093350 32 16271933761684413328
4325135 7 18335139825327866717
46194498 28 18186801413675766724
5104073 3 18271237231845198232
5281201 14 18334571322409356988
5312625 73 18410290333027241564
7495541 125 18413384337220355760

> <PUBCHEM_SHAPE_MULTIPOLES>
474.05
16.51
2.43
1.21
8.67
0.2
-0.23
5.31
1.96
-1.96
0.03
1
-0.23
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.078

> <PUBCHEM_SHAPE_VOLUME>
267.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$