1459091
  -OEChem-05072416003D

 56 59  0     1  0  0  0  0  0999 V2000
    1.9404    3.3823    0.3011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757   -2.2319    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -1.0793    0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -2.6012   -0.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -0.1122   -0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    0.9455    0.1261 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.2619    0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081    1.0251   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332    2.0920   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    1.4594   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    0.1965   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3753   -1.3512   -0.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9047   -1.2834    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.9974   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.5572    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1146   -2.2167    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.2460    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -0.0221    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5005   -1.9192   -1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9550   -1.7091    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.7733    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    3.1246    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.6849    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -0.0658    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119   -0.2349    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -1.3511   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820    0.7306    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483   -1.5092   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    0.5723    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1508   -0.5475    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396   -2.6995   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7089    1.4278   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    0.6949   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    3.0288   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891    2.2778   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358   -0.3606   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    2.9757   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.5394    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7703   -3.2576    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1828   -2.2320    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.6137    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9429   -1.3405   -2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1184   -2.9459   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5496   -1.9410   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5952   -2.2902    2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2566   -0.6594    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309   -1.8007    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    3.9636    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    2.0241    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485   -2.1036   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    1.5954    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917    1.3168    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   -0.6085    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6199   -3.6273   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216   -1.8790   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965   -2.7811    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 24  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 22 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1459091

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
57
51
103
100
74
88
68
86
123
90
30
73
41
6
77
85
12
58
75
34
84
11
19
8
83
104
7
18
96
78
92
64
72
79
13
24
16
70
80
87
60
62
111
21
63
59
53
122
46
81
65
54
48
14
116
10
37
32
91
35
66
40
17
9
56
115
117
119
89
76
33
110
27
29
98
38
22
118
67
23
2
106
107
102
101
50
49
4
69
25
121
114
61
47
82
97
52
108
95
44
99
39
26
45
94
93
71
28
36
120
31
42
105
5
112
109
113
20
3
43
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 -0.14
11 0.12
12 0.06
13 0.57
14 -0.15
15 -0.15
17 0.05
18 -0.15
2 -0.57
21 0.17
22 -0.11
23 0.44
24 0.54
25 0.09
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.57
30 -0.15
31 0.28
37 0.15
38 0.15
4 -0.36
41 0.15
48 0.15
49 0.37
5 -0.48
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.57
7 -0.49
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
5 1 6 21 22 23 rings
5 5 8 9 10 11 rings
6 10 11 14 15 17 18 rings
6 25 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0016439300000001

> <PUBCHEM_MMFF94_ENERGY>
96.5255

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.833

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 10375573907787620652
10411042 1 18412263930598530760
11408170 108 18130788984611925375
11411753 3 18263627593996776877
11963148 33 18338508643726842342
12516196 113 18342452634837400728
13248334 5 18124311877034059904
13530399 1 11743537922726603346
13668630 136 18409164398813544540
13673619 4 18260828224243261109
13685833 64 18412543227820535408
13690498 29 18186513303021666517
13782708 43 18261386776018185453
13811026 1 18410289224566996070
14178184 131 18059568148280761087
14931854 50 17821723914499442522
15183329 4 15936126357256036284
15198563 99 17313650595738509565
15419008 91 18263902433122440820
15510794 2 18411978045259268282
15510800 12 18261401065158069443
16067689 68 18201452385110310091
16991971 28 18411982455905838388
1818759 1 18408610266016759266
18335252 98 18342174480381651576
18603816 31 17345745417663317751
18643901 69 18186802470274001373
20105231 36 17749676281524779283
2026 5 18412544288598927454
20691028 202 8718244838052355694
20721686 124 12252171958480029808
21033650 10 16515953784590244933
21130935 74 18127129908629687131
21150785 3 14851599999425207547
21267235 1 18408323306662139257
21682296 61 18411419540491659149
22149856 69 18130795534135942784
23522609 53 18123221062952356825
23559900 14 18338225054924498104
23569943 247 18343301496737911195
23576562 1 14418716812287094086
25242607 90 18201712955985318362
25269216 80 14707207765127716243
255183 451 18261392290461145764
2851757 41 18409454717297586731
3004659 81 18113052723625560484
3383291 50 18335700576464287387
3411729 13 10519993664589947404
3504750 166 18059571426147110221
3627633 1 18339642218424095416
437795 150 17240775020573042707
439807 62 18260831531235690413
4461854 278 17917434258630612566
44880568 143 17968093084744703556
504843 32 12974184981482970592
5104073 3 11311788306021040517
54039377 194 18412267233480284734
5470011 282 17603872225944390670
5718773 13 18412823607443123783
58083652 198 16200135604270307785
5937810 71 11747202547362436471
636775 8 18260836998565904662
9953998 17 12103843462692590991
9962374 69 18197487627088114927
999808 66 18410855477920025871

> <PUBCHEM_SHAPE_MULTIPOLES>
609.26
30.21
3.35
1.14
20.7
0.84
0.11
-30.59
-1.01
0.46
-0.31
-1.93
-0.45
3.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1311.988

> <PUBCHEM_SHAPE_VOLUME>
340

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$