53678858
  -OEChem-05072405403D

 51 53  0     1  0  0  0  0  0999 V2000
   -3.8411   -1.3976   -0.6517 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -4.6938   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -3.1078   -1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    0.9194    0.2859 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9327   -1.2506    0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    4.7106   -0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    0.4841    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.0551   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    2.2308    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.8039   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -2.4170    0.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5014    1.2073    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.0019    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    0.2568   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6780   -1.4207   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    3.3199   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -1.3979    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -3.0634    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7430    0.5959    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8285   -0.6971   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -0.7014    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -0.4399    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -3.4209   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    0.7428   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.4819    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    1.9639   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    1.7029    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186    2.4439   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    3.6948   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285    2.4325    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    2.2773    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -2.1341    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4697    2.2117    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    1.2772   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530   -2.4265   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727    3.3581   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    4.2988    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    3.1506   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -2.4256    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -3.6049    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -3.7883    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683   -2.3176    2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524    1.1351    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8051   -1.1520   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -1.7386    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    0.6026    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.3774   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.0771    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    2.5283   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257    2.0648    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -5.3133   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  2 51  1  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 29  3  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 14 21  2  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
53678858

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
10 0.04
11 0.43
12 -0.15
13 0.1
14 -0.11
15 -0.15
17 -0.05
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 0.66
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.07
29 0.48
3 -0.57
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.18
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.5
6 -0.56
7 0.33
8 0.33
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 cation
1 6 acceptor
3 2 3 23 anion
5 1 4 7 8 10 rings
6 13 24 25 26 27 28 rings
6 7 10 12 15 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0333130A00000001

> <PUBCHEM_MMFF94_ENERGY>
83.0981

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337671898023804829
10411042 1 18049440341299607082
10554248 39 18129650903902751975
10595046 47 18412825794124906673
10673678 19 18266182906094933528
10721379 63 18340497673325011350
12107183 9 17836650725613021297
13248334 5 18409729539912937050
13533116 47 18335986380767602923
14118638 360 18413389813303749041
14394314 77 18411426120540812657
14461889 52 18188492496628653515
14565420 104 18336259163215855424
14849402 71 18334009468204995378
15001296 14 18334290951345035291
15276724 80 18411135815057983589
15685185 35 17903358448406163900
1577012 14 18201721743962659249
15890870 6 18266180724600388724
16993427 108 11670966766226236356
17844677 252 18266744588911312803
19427546 62 18336546118455063970
20157964 124 18335420179402379058
21315764 268 18336826377781495397
22149856 69 17846224324297425771
23081809 10 17989481906214618503
23523788 1 12397946343977937464
23559900 14 17915740868968459598
255183 451 18057050103987618022
3004659 81 18271244919726251290
3411729 13 18409728487112744842
34797466 226 18059866077308272077
4073 2 18261394511549808587
4197921 191 18272371962916697681
44317340 157 18337389344935781117
5104073 3 18337674105636235667
5109719 28 18266751366080056161
513532 50 18272099271037299014
6057620 51 18267578203672790895
9831232 110 17986397685567466423
9849439 229 18197208368832208696
9962374 69 18339070506325556847

> <PUBCHEM_SHAPE_MULTIPOLES>
573.97
21.32
4.96
1.09
27.28
0.08
0.08
-8.39
-0.11
-12.06
-0.57
-1.2
0.44
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1217.087

> <PUBCHEM_SHAPE_VOLUME>
321.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$