17473
  -OEChem-06042102353D

 59 61  0     1  0  0  0  0  0999 V2000
    0.0408   -3.8631   -0.7807 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4012   -2.2735   -1.1887 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.4550   -1.2673   -0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    0.5558    0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -1.4454    2.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    1.0621    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -3.2965   -0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.7919   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639    1.6874    1.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -1.1247    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    3.4349    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -2.5400   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    3.9306    0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    2.7388   -0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -4.6817    0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    2.4095    1.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -3.2625   -0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -4.6332   -2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -2.4686   -2.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    3.3999   -2.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653    0.9666   -0.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    3.0664   -1.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -1.3239    2.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1396    0.0850    1.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1610   -2.1354    0.8552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6208    0.0771    0.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4307    1.2336    0.7577 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7022   -2.5608    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.0846    1.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3438    2.3066    0.8534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5874   -0.4834    0.7304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0051    1.7907    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3266    2.2847   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    0.5317   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    2.7091    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    1.2884   -1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    2.6777   -2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -1.6351    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.2583    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -3.0108    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    0.3305    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735    1.0998   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214    0.0269    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    2.6531    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.7043    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -3.1994    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -1.3693    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.6861   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.3713    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    0.9292    3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -0.4811   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978    1.7873    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -1.9402    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    3.1443   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    4.0172   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    0.9145   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    4.5483    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -4.2131    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -4.2146   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  1 18  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 23  1  0  0  0  0
  5 49  1  0  0  0  0
  6 24  1  0  0  0  0
  6 50  1  0  0  0  0
  7 28  1  0  0  0  0
  8 31  1  0  0  0  0
  9 27  1  0  0  0  0
  9 52  1  0  0  0  0
 10 29  1  0  0  0  0
 10 53  1  0  0  0  0
 11 30  1  0  0  0  0
 11 54  1  0  0  0  0
 13 35  1  0  0  0  0
 13 57  1  0  0  0  0
 14 33  2  0  0  0  0
 15 58  1  0  0  0  0
 16 35  2  0  0  0  0
 17 59  1  0  0  0  0
 20 37  2  0  0  0  0
 21 26  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 33  1  0  0  0  0
 22 37  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 42  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 43  1  0  0  0  0
 30 32  1  0  0  0  0
 30 44  1  0  0  0  0
 31 47  1  0  0  0  0
 32 35  1  0  0  0  0
 32 48  1  0  0  0  0
 34 36  2  0  0  0  0
 34 51  1  0  0  0  0
 36 37  1  0  0  0  0
 36 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17473

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 1.51
10 -0.68
11 -0.68
12 -0.54
13 -0.65
14 -0.57
15 -0.77
16 -0.57
17 -0.77
18 -0.7
19 -0.7
2 1.51
20 -0.57
21 -0.47
22 -0.49
23 0.28
24 0.28
25 0.28
26 0.58
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.56
32 0.34
33 0.69
34 -0.04
35 0.66
36 -0.14
37 0.62
4 -0.56
49 0.4
5 -0.68
50 0.4
51 0.15
52 0.4
53 0.4
54 0.4
55 0.37
56 0.15
57 0.5
58 0.5
59 0.5
6 -0.68
7 -0.55
8 -0.55
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 20 acceptor
1 22 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 acceptor
1 9 donor
3 13 16 35 anion
5 3 23 24 25 26 rings
6 21 22 33 34 36 37 rings
6 4 27 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0000444100000001

> <PUBCHEM_MMFF94_ENERGY>
48.6151

> <PUBCHEM_FEATURE_SELFOVERLAP>
127.028

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17620486035086709229
10815517 723 18336537296966095594
11513181 2 18201726162914997126
12422481 6 18118960295883556745
12553582 1 17982449600887771911
12788726 201 17981892144345566175
13965767 371 18195230140690867930
14725015 67 16101343024188387744
15001296 14 18264499536174719164
15297060 5 18059031556646486738
15420108 30 18408601470672959636
19319366 153 17610634380756865179
1979834 28 18269000782450084147
20511986 3 18335702809858031613
20764821 26 18271506659528190481
21315764 21 17682083880841239447
23559900 14 18124044420439238517
3493558 16 16761694383846953321
35225 105 17847058917329517854
463206 1 18049169057198394088
474144 1 18187656854610832933
5776283 40 18054261858441888510
6287921 2 18412829053715421134
86090 222 16387603105558139484

> <PUBCHEM_SHAPE_MULTIPOLES>
653.53
8.81
6.11
2.38
3.37
3.25
-0.69
-2.26
5.23
0.57
-2.94
-1.28
-0.4
-2.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1344.975

> <PUBCHEM_SHAPE_VOLUME>
375.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
