4497658
  -OEChem-05211308463D

 64 67  0     0  0  0  0  0  0999 V2000
    3.9655    5.4961   -0.0285 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5674    0.7821   -0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    4.7930   -1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    2.7159    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -0.3248    0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    3.6217    0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814    4.5889    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    2.9019    0.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5965   -1.5187    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9439   -1.2686    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7691   -2.2610   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7383   -2.5608    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5664   -3.5507   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9096   -3.2951   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910   -0.2154    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.7086    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    1.9969   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    0.4086    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    3.0148   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    1.4264   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.7295   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    3.7905   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -2.4205   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -3.8077    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -1.5279    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -1.9794   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -4.2491    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -1.9718    2.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -4.7127   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.3359    2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -2.8927   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   -0.0686    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -4.2567   -2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    0.7525    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    4.2709    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.2197    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898   -2.1382    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5518   -0.5668    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7894   -0.8015    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885   -2.4954   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2783   -1.6151   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2228   -3.2139    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7224   -2.3355    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295   -4.0184   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -4.2605   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4245   -4.2474    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5469   -2.7008   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -1.2461    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321    2.2952   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.6041    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    4.0249   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209    1.1595   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -0.9246   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -5.3107    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -1.2756    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -5.7834   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    2.9097    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956   -3.6906    3.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -2.5388   -3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    0.3124    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -4.9672   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    5.5455   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.3681    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    2.3144    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  2  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4 36  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 57  1  0  0  0  0
  7 35  1  0  0  0  0
  7 62  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 64  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 29  2  0  0  0  0
 25 28  2  0  0  0  0
 25 32  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 33  1  0  0  0  0
 29 56  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4497658

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.38
15 0.57
16 0.12
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 0.54
25 0.03
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.18
33 -0.15
34 -0.14
35 0.5
36 0.62
4 -0.57
48 0.37
49 0.15
5 -0.55
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.37
58 0.15
59 0.15
6 -0.43
60 0.15
61 0.15
62 0.37
63 0.15
64 0.37
7 -0.43
8 -0.49
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
6 16 17 18 19 20 21 rings
6 23 24 25 27 28 30 rings
6 23 24 26 29 31 33 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
25

> <PUBCHEM_CONFORMER_ID>
0044A0FA00000001

> <PUBCHEM_MMFF94_ENERGY>
104.995

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.5

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 168 18272087244754699890
10049733 71 18410289234133253903
11146346 29 18335987549162582910
11399510 152 17774425123428209368
11409948 41 18196355143714320127
117089 54 18341053995637258942
11973864 118 17897998037574346098
12539747 72 12247673890474688781
12559416 39 17905578061444717422
13782708 43 18200868487941885787
13989917 61 18338799025731930114
14004852 352 18411409635997141815
14143925 63 18333740112618652575
15467298 65 17983567796003711519
15530120 55 17098363925322328830
15538507 32 18335983151042569227
16067689 302 18118969329176382411
19301679 30 18410854356490988961
19311894 1 17904478511457297368
21133410 32 15975861389656864014
21353434 59 18058177120132360751
229767 8 18339365158429859759
260245 28 18054222404572353951
2835820 82 18336826489888728835
3534868 343 18189627214072719661
3991529 202 18339943541245028073
4167350 143 17916860365627956631
44344687 77 18187937200781460859
4435113 14 16694419704608279638
50009960 94 17970604352069322946
6201320 221 18126829703411628831
636783 161 18201990059054659255
6441014 3 18049435951193853138
9831232 110 18408884053165865357

> <PUBCHEM_SHAPE_MULTIPOLES>
707.18
25.78
9.29
1.65
53.4
5.85
0.16
-35.62
-2.34
-12.02
1.85
-3.31
-2.59
1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1509.674

> <PUBCHEM_SHAPE_VOLUME>
391.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$