18771283
  -OEChem-04252409013D

 50 52  0     0  0  0  0  0  0999 V2000
    4.6176    2.4123    0.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -2.7494   -1.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.3197   -0.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -1.0255   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -1.5139    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.6926   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924   -0.4347    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -2.9074    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -1.7640   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -0.3649    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.0658   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -1.4017   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.2132   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271    1.0683    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.7270    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356    1.4421    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.6439   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.8220    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.9302   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -3.1869    2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.3066   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -0.4846    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    2.5002   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823    2.8749    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    2.8133    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -0.4725    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -3.1292    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -3.6126    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584   -0.4799    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -1.0730    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    1.1728   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041    1.7735    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    0.8488   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7144    1.3253    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672    0.7633    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -2.0872   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -0.6328    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    3.9759   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -1.4969   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -0.0340    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -2.5327    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -4.2250    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.0231    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    3.2271   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419    3.0191   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9941    3.1200    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2879    3.5807    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    2.0038    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    3.6988    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    3.0774    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 19  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 23  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18771283

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.14
11 0.12
12 0.09
13 -0.18
15 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
21 -0.15
22 -0.15
23 -0.15
25 0.28
26 0.15
3 0.33
33 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.24
40 0.15
44 0.15
5 -0.18
6 -0.2
7 -0.15
8 0.18
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 24 hydrophobe
1 3 cation
5 3 4 5 6 7 rings
6 12 15 17 18 21 22 rings
6 3 6 11 13 19 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
011E6D5300000001

> <PUBCHEM_MMFF94_ENERGY>
62.119

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18262224617137823690
10498660 4 17488754491849292433
11640471 11 18128827515094888990
12107183 9 18264767645793817331
12403259 118 18191026901121710281
12422481 6 18188477030108710317
12633257 1 16878780659332830112
13785724 45 17833835971609807307
13878862 14 18189882155125428181
13965767 371 18411410726590851758
14178342 30 18044655544960733586
14251764 38 18196661692367466273
14790565 3 17827371191236311668
15238133 3 18041010552129182932
15420108 30 18270389603022534862
15475509 84 17827068507256554480
17810953 82 18411707569214235613
17868525 174 18115584816925027033
17980427 23 17915435281828967558
20511986 3 18201991157901381465
20715895 44 18197500628445100545
20739085 24 18113613526147854212
21304253 335 18411423912367648069
21315764 268 18115870703403285253
21421861 104 18114733859370737240
21475661 188 18259991440386730053
22149856 69 17417266351585495179
23559900 14 18058180435968439463
268830 7 18337379475259508543
2838139 119 16627421388503265456
3472631 163 17560806588550919649
4409770 3 16036923750272252967
474 4 18190175883253339494
5104073 3 18261116266641335579
513532 50 18130521759334000141
57724786 102 17968385661557395700

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
12.31
4.05
1.55
23.76
0.91
-0.15
10.93
-5.15
-3.55
-0.51
-0.8
-0.35
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1065.627

> <PUBCHEM_SHAPE_VOLUME>
277

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$