56243804
  -OEChem-05092406223D

 54 58  0     0  0  0  0  0  0999 V2000
    5.7980    2.4550   -1.2599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    1.6520   -1.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.3215   -0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -1.5108   -0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -1.5308    1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011   -0.3930    0.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    2.1893    0.9718 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    1.0805    0.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    0.1194   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -1.3677    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -2.6397    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -2.2078    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823   -0.9249   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    0.8321   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2522   -2.9470    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530   -0.3521   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.1849   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3355   -2.3771   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2358   -1.0892   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    1.8808    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    0.8235   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300    1.8536    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    2.2152    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    1.1578   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    2.4620    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    1.9168    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    2.2444    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    3.1125   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.0837   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121   -1.1095    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869   -1.9659    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1729   -3.1947    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -3.5152   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6489   -2.4594   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.9218    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -1.5700    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -3.4567    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448   -2.9486    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3253   -3.9470    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0114    0.6414   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2620   -2.9351   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0884   -0.6594   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    2.1670    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    0.2808   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.7577    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.8433   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    2.6957    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    1.9744    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    3.5351    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    4.0701   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.3296   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520   -3.7892    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841   -4.4042    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4436   -2.2423   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3 26  2  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5 30  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 28  2  0  0  0  0
 28 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  2  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56243804

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
112
66
108
138
110
134
92
41
77
104
80
131
12
116
50
34
14
125
99
86
132
121
133
62
76
100
60
90
109
54
120
111
67
51
94
73
55
57
68
64
135
96
18
46
129
61
101
136
38
127
10
81
105
45
97
39
126
25
70
117
114
13
106
79
74
82
91
8
122
40
63
7
48
6
58
89
75
42
59
11
78
36
119
130
84
98
52
29
118
88
115
69
22
5
37
85
103
71
72
102
30
23
24
21
107
16
26
128
32
15
87
93
113
3
20
19
31
124
44
53
33
47
137
9
123
4
83
49
28
27
35
65
43
2
17
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.08
10 0.3
11 0.14
12 -0.14
13 0.12
14 0.54
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.12
23 -0.15
24 -0.15
25 0.24
26 0.57
27 0.05
28 -0.11
29 0.44
3 -0.57
30 0.71
31 0.05
32 -0.15
33 -0.15
34 -0.01
39 0.15
4 -0.28
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.37
5 -0.57
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
6 -0.48
7 -0.55
8 -0.57
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 9 donor
5 1 8 27 28 29 rings
5 4 31 32 33 34 rings
5 6 10 11 12 13 rings
6 12 13 15 16 18 19 rings
6 17 20 21 22 23 24 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>
21

> <PUBCHEM_CONFORMER_ID>
035A365C00000001

> <PUBCHEM_MMFF94_ENERGY>
88.5384

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.91

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 10591776398069163657
10066227 49 18409166632053964229
10168742 298 18040721415944179215
10258705 36 18261679280555919491
10930396 42 13902188180288566955
11273773 46 18411415099389850141
11386260 185 16877949373457231252
11607047 74 18266458892805676848
11672396 167 18411135822708342788
117089 54 18411706456880912194
12013929 94 18343867694060342534
12539765 74 11458412531891313217
12592606 108 18410573955862114230
13627175 4 18271539632255638276
13782708 43 18410856589800129825
13974486 7 18117268174446351522
14617042 71 8790885198416140798
150020 25 17822291309939291299
15198563 99 16515961471695521404
15347591 1 18413389838921657328
15807756 48 18335423473890299582
16994733 274 9799683788807070164
19841028 212 18409727370452760392
20165401 70 18412542137120518374
2026 5 18412544292946388799
20982279 24 18114758113594831939
212700 22 18409441514024449298
21362267 20 18055350500184106679
21362857 166 18334017215872362588
21585483 132 18261950757286089018
21895439 516 18187367661562138355
23523788 1 17273982325537849324
23569917 315 18341336625966207262
23569943 247 18265054626907571728
23576562 1 15503234425980746479
25025965 108 17989193859775006511
25269216 80 14346091857585599705
255183 451 18259987068210717620
2835820 83 18413108355285861642
2851757 41 18411986861978697362
3383291 50 18060420205204059030
406291 66 18342457028414390426
439807 62 18410576214239666168
474113 269 18413387639865505507
54039377 194 18342739594486893790
5470011 282 18114180903595652325
5718773 13 18411982447179007024
57303763 176 18131350766988142233

> <PUBCHEM_SHAPE_MULTIPOLES>
660.15
37.19
4.46
1.15
15.75
1.75
-0.05
45.17
7.9
6.57
-0.41
-0.2
-0.32
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1441.251

> <PUBCHEM_SHAPE_VOLUME>
360.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$