66900538
  -OEChem-05042415113D

 47 48  0     0  0  0  0  0  0999 V2000
    1.3454   -2.7036    0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    0.5844   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    2.3298    0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    2.0260    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    1.9027   -1.8671 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4159    0.9993   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.8812    0.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.0508   -0.9708 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.7868    1.2120   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.2402    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2135    1.4105   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    0.0123   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912    2.3804   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -1.3441    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -2.2578    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   -2.2464    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -0.8985   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -1.7697   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -2.7034    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -1.3554   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    0.3825    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.5573    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    0.1098   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -2.0424   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.1024   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    1.6374    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    3.5841    1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709    2.1799   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    0.8396   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345    0.6191    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4922   -0.7318    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863    1.7934    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7367    0.4477   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0625    2.0102   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5092    3.3631   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0072    2.5086   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117   -1.2580    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.6014    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -0.2071   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -3.4059    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -1.0100   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.3455    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -2.9851   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -1.3293   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    3.4330    2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    4.2704    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    4.0139    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 37  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
66900538

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.17
10 0.06
12 0.57
14 0.12
15 0.08
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 -0.15
23 0.13
24 -0.15
25 -0.15
26 0.63
27 0.28
3 -0.43
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.52
6 -0.52
7 -0.55
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
6 14 15 16 17 19 20 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03FCD23A00000001

> <PUBCHEM_MMFF94_ENERGY>
87.6504

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17167868548071340863
10165383 225 18113341882024431606
11211813 74 18190172396779600053
11595378 159 15719381824553091375
12596602 18 14923953366106392957
12778500 126 17458058258170210258
13111901 137 18042387060043467309
13402501 40 18409448111136030436
13726171 33 17751370701383009076
13878862 14 18263627507890780631
13944108 23 18410014308196062628
14537116 161 18201153253122255005
14681490 219 18130784534651182273
14931854 50 18272663324169950436
15003188 100 18200029671980358403
15064981 194 18200889482290271377
15183329 4 17060341795368821393
15238133 3 18262230127744038002
15351339 4 18269551646487464841
18335252 114 18201154352301157583
20554085 129 17385721366909628361
21033648 29 18261392290576566347
21049683 118 17968082136920240299
21344244 78 17977364054614584970
21475661 188 18338230582652039170
221357 26 18200878370212942013
22289505 5 18343309175901384070
22864921 267 11675154805973774933
22956985 138 7906886813719093870
3004659 81 13758069688728758271
3918712 181 18114177511099295173
465052 167 10159692491195449347
5312510 48 18342172263714491761
53794403 172 18191307289293009837
58260988 393 15285633266118734724
58902169 19 17632285749647362837
59682541 52 17346600742375953423
7808743 9 17896325894787923638
9980921 52 12500691895504191716

> <PUBCHEM_SHAPE_MULTIPOLES>
510.47
19.2
3.5
1.43
41.65
1.06
-0.07
17.23
7.03
-1.71
-1.32
-1.2
0.39
2.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1074.336

> <PUBCHEM_SHAPE_VOLUME>
287.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$