5284389
  -OEChem-10091916393D

 50 50  0     1  0  0  0  0  0999 V2000
   -1.4136    1.0313    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.7504    3.2551 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.2752    1.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -4.1509   -1.4946 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5216   -4.9422    0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    0.4376   -0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -1.0887    2.1505 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8047   -3.9984   -0.5141 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7501   -1.8301 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8312    1.0809   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    1.4159   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    1.6460   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.3959   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    2.0089    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.4540   -3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    2.2273    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.2024    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -1.6536   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -1.2666    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -2.7179   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -2.5243    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    2.6123    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    1.2377   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    2.6040    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    3.0489   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    4.4118   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    1.6664   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    1.9346   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    0.2413   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    0.6025    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    2.3118   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    2.4520   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.7409   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    2.9195    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.2119    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    0.2297   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    1.3214   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.3964   -3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    1.3123    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    3.0145    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.7917   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -3.3408    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    3.5455    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    1.8308    2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    2.7548    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    3.2220    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    2.4153   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900    4.3305    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    4.9963    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    4.9609   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 23  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  CHG  4   2  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5284389

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
13 -0.14
17 0.08
18 -0.15
19 0.13
2 -0.52
20 0.13
21 -0.15
23 0.71
24 -0.14
25 -0.29
26 0.14
3 -0.52
4 -0.52
41 0.15
42 0.15
46 0.15
47 0.15
5 -0.52
6 -0.57
7 0.91
8 0.91
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 15 hydrophobe
1 2 acceptor
1 2 anion
1 22 hydrophobe
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
3 12 14 16 hydrophobe
3 9 10 11 hydrophobe
6 13 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050A22500000001

> <PUBCHEM_MMFF94_ENERGY>
65.1279

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.16

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17751351777571667586
11552529 35 17904183069721374884
11578080 2 18200890474190347297
11582403 64 17989198227218338540
12788726 201 17682975640426370932
13004483 165 17546444939446541558
13149001 5 17392796603611765863
17980427 26 18197201564938964700
20600515 1 17478633637740027607
21033648 29 18341341062841406116
21304303 282 18270099323262238327
23558518 356 17605867796688548459
23559900 14 18117578240001200540
23598288 3 17825674623266204516
23728640 28 18192141805817251690
3380486 77 16900484112686006102
3493558 16 17266358199187042536
394222 165 17702379550776258589
4938544 92 18196361736368150424
5895379 119 16335263109687124073
59444896 2 17828440895637870491
6371380 46 18342177714449944652
81228 2 17334532738788621142
90316 7 17688048804056416277
9981440 41 18410572890067088633

> <PUBCHEM_SHAPE_MULTIPOLES>
489.89
9.34
5.73
2.45
14.61
4.44
-0.17
-16.81
-5.62
-2.11
-0.09
0.18
0.36
2.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.955

> <PUBCHEM_SHAPE_VOLUME>
284.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$