5330790
  -OEChem-09052306113D

 39 41  0     0  0  0  0  0  0999 V2000
    5.6323    1.1781   -0.0889 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    1.0423   -2.3617 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    1.0948    2.3828 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544    0.4495   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    2.4571   -0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -0.8612    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -2.4201   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -1.3865    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -1.0287   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -3.3027    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096    1.3859    1.5843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -3.3650    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -1.5465   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.1215   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -2.1064   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.1834   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185   -1.2623   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    0.6609   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -2.2165   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    1.0317    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -0.4324    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -2.7547    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    1.7090   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    1.7355    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    3.0899   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    3.1165    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    3.7937   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -3.1824   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    0.2927   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -3.3939   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111   -1.7041   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    1.7356   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    3.6169   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    3.6642    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    0.9333    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    2.3041    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    4.8689   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -2.8576    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434   -4.3769    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  6 21  2  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
 10 19  1  0  0  0  0
 10 22  2  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 22  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5330790

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.45
10 -0.57
11 -0.98
12 -0.88
13 0.1
14 -0.01
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.6
2 -0.19
20 0.09
21 0.49
22 0.27
23 0.19
24 0.19
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.15
3 -0.19
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.42
36 0.42
37 0.15
38 0.4
39 0.4
4 -0.65
5 -0.65
6 -0.57
7 -0.58
8 0.56
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 donor
1 12 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
4 7 9 10 19 cation
5 8 9 10 19 22 rings
6 13 14 15 16 17 18 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0051576600000001

> <PUBCHEM_MMFF94_ENERGY>
55.8158

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.764

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410011053327848080
10670039 82 18264785414263223860
11135609 187 18192700164947493429
12107183 9 18046617911793125370
12422481 6 18042391458057367650
12596602 18 17023459862846157154
12788726 201 18261663891550636123
12978246 48 18335143102699610892
14251764 75 17839754668477172121
14508225 48 17910097351035896543
14713325 29 18410863191170119355
14848178 96 18268142055300117376
15021287 119 17313105255309145948
15119646 57 16702028547604096337
15463212 79 18260544498413342643
16992787 43 18339071602792035245
16994733 274 16372675256375395557
17974551 9 14422902356674627641
21095088 737 18341036450690664597
21279426 13 18270688572165822670
21623110 236 18410297999507409357
22907989 373 18341035360001040927
22956985 138 16602107464908396435
283562 15 18335980952288319243
3117164 225 18118949327207671618
4197921 191 18260551164893331196
469060 322 18191604131778334907
474 4 17691117137878504259
5104073 3 18408602557257585706
5283173 99 18412829080027959386
550186 7 18271536398087749678
7808743 9 18410856546923777522

> <PUBCHEM_SHAPE_MULTIPOLES>
497.46
12.85
4.51
1.23
20.26
0.16
-0.11
-7.01
0.03
-4.53
0.02
-1.1
-0.99
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.206

> <PUBCHEM_SHAPE_VOLUME>
276

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
