5283018
  -OEChem-06042102453D

 53 53  0     1  0  0  0  0  0999 V2000
    5.4146    1.3667    0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    0.9263    1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.0631   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.4945    0.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6636    0.2721   -0.2655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4523    2.5549   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -0.9771    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    2.2380   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    2.1502   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    1.8263   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -1.9656    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.7781    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -1.9446    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    1.5105   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -2.9380    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -2.2961    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.3772    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -3.3036   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -2.6248   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669    1.1186    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -3.6269   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.4538    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    0.1159   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    3.5083   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    2.6953   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924   -1.4762    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -0.7510    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    3.0172   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    1.2897   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.3764    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    3.1012    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    2.5760   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.8614   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -2.7298   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.7287    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    0.9965    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -1.1775    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    2.3238   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.5939   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.4272    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -3.7288   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -1.8017   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.5108    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404    0.5435    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394    2.2991    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -4.0941   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -3.7828    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -1.8563   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -2.1217   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -4.3917   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -4.1262   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423   -3.1194   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778    0.7476    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283018

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.3
11 -0.29
13 -0.29
15 0.14
17 0.06
2 -0.65
20 0.66
22 0.1
23 0.1
3 -0.57
34 0.15
37 0.15
4 -0.05
5 -0.05
53 0.5
6 0.09
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 2 3 20 anion
5 13 15 16 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00509CCA00000001

> <PUBCHEM_MMFF94_ENERGY>
4.8072

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 16987991829901028652
1100329 8 18410854360701092462
12788726 201 17763196030052988324
13533116 47 18412267220480169672
1361 2 18336548222513752929
14117953 113 17617927037598994630
14464042 87 18268142248252223847
14681490 219 17764860682400231839
14840074 17 18334018259354249053
15297060 5 18060701688870840018
16067690 210 16487260937028847193
20645477 70 17967818228138404800
21197605 99 18263094347672496307
23558518 356 17907862052169641829
3014063 31 18122054579629534734
338550 245 18262242225870559356
38695281 34 18339080381156269209
463206 1 18410291436464915873
5047190 2 18410002256739187611

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
12.68
4.9
1.04
8.22
3.94
-0.03
-5.49
2.03
1.13
-0.93
0.63
0.04
-2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.047

> <PUBCHEM_SHAPE_VOLUME>
257.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
