58169020
  -OEChem-04252412213D

 62 65  0     0  0  0  0  0  0999 V2000
  -10.7463   -0.5278    1.4965 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -0.4444    0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.0895    0.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3133   -1.6494   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    0.7361   -0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465   -0.9527   -0.8613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    2.8625    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -0.9641   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.3296   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -1.5198   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.3499   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.4775    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -0.7514   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.5815   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    1.0416   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    1.8696    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0227   -0.8439   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    3.6371    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    3.1934    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    1.3537    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -0.1121   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1315   -0.4975    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1719   -1.0833   -1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216   -0.5223   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3894   -0.3903    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4298   -0.9762   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5385   -0.6296    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308   -0.3800   -1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539   -1.0434    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722   -0.7591   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -1.4225    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -1.2804   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9694   -1.5420    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415   -1.2748    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -1.7175   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    0.7872   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    0.0848   -2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -1.9021   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -2.3725    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    1.7545   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    2.1850   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.9365    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.2171    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618   -1.2007   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    0.0099   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    4.6610    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    3.8764    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -0.2741   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -0.7624    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2887   -0.2971    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1013   -1.3541   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4759   -0.1207    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3247   -1.1627   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    0.0270   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -1.1622    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -0.6452   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -1.8487    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5739   -0.7101    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8450   -2.4806    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8904   -2.0772    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815   -0.3457    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789   -1.1969    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  2  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  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 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58169020

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.19
11 0.37
12 0.37
13 0.57
14 0.41
15 -0.15
16 0.09
17 0.12
18 0.16
19 -0.15
2 -0.57
20 0.42
21 0.2
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 0.19
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 0.28
4 -0.36
44 0.37
45 0.15
46 0.15
47 0.15
5 -0.84
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.55
7 -0.62
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 5 7 14 cation
6 17 22 23 25 26 27 rings
6 24 28 29 30 31 32 rings
6 5 8 9 10 11 12 rings
6 7 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
6

> <PUBCHEM_CONFORMER_ID>
037796BC00000001

> <PUBCHEM_MMFF94_ENERGY>
110.6497

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12319735878131764758
10076449 9 18113338609258955557
10209105 3 18270121197483833846
10280341 67 15266520426778689843
10429389 143 12607410971015763059
10930396 42 14836400324723416683
11103572 95 15769782350827651591
11297750 10 18409718569833870276
11374522 79 18187079517398328138
11411753 29 18040708177963728765
11456790 92 17774733039019275937
11476731 38 18334862741015813324
12013929 2 18187080647375159463
12144603 126 17988645263380533908
12592606 108 18341893030621090751
12758862 56 18409163354978340699
13553643 46 14405190560687919003
13673619 4 18260827107409359277
14216079 64 18341896290221420702
14344974 52 13623821548503068558
14347424 109 17917429886105718480
14444916 359 17967813864810244267
150020 25 14707216534269201109
15247644 1 17822011999668939706
15289351 153 18273495646990102945
15350500 55 11383834870144438954
15419008 145 18202289070393524961
15684393 108 18040154020493384718
15890870 6 17821729425602555218
16067689 68 16558741343777055837
16728433 110 18186518830792289012
1754911 235 12540695924940396835
17686467 74 18411408503090795200
18354007 30 17201372750113428633
19301679 30 18200600172781808998
20105231 36 17821731658995546115
20156587 128 14996551855414290458
20771845 65 18335702763046161788
21057603 130 17775277284163554870
21057603 43 17059788693491483647
21130935 74 18055912336911406479
21267235 1 18409165506751680676
21781051 124 16877942763122078531
21792961 116 18040711441969145439
23569917 315 18117561941698603323
25269216 80 16153422836195921173
3383291 50 18413103965998116182
3525247 94 18272083968839742479
437795 160 15626216958206721823
439807 62 18187085062037264750
4461854 278 17846775222699559710
45377200 153 15936984041293524793
4756326 101 14117523100176550155
5219985 9 18412263939119529868
54039377 194 18335419050316467244
5470011 282 17240490225749674318
5719381 82 18186799171728763258
57828716 72 12319735839888867171
6058803 2 17269742895641683421
636775 8 16081093684545709483
6673363 416 12540695908077487959
9663363 56 18411978062307353058

> <PUBCHEM_SHAPE_MULTIPOLES>
659.88
38.1
2.61
1.37
3.16
3.11
-0.09
-31.16
12.34
3.05
0.43
-1.12
-0.29
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1418.391

> <PUBCHEM_SHAPE_VOLUME>
363.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$