71245412
  -OEChem-04232409343D

 49 49  0     0  0  0  0  0  0999 V2000
    0.1350   -1.0001   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.1144   -2.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    1.5656   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    0.6976    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    2.6003    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176   -0.2925   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    3.5100   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -1.1399    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    2.7919   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235   -2.1510   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    2.0869    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401   -2.9729    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    0.7780    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.0971    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -0.5294    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   -0.0449   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    0.2169    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -1.8530    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   -0.3604    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510   -2.4303   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260   -1.6841   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    2.0915   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    0.9137   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    0.1515    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    1.3398    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    2.0863    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    3.2407    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    0.2538   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -0.9465   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    4.2636    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    4.0604   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -1.6704    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -0.4853    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    2.1460   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    3.5444   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -1.6282   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874   -2.8239   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    2.7318    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7576   -3.5333    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103   -2.3311    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -3.6899   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -0.6713    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    0.8116    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    1.2496    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -2.4464    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622    0.2208    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   -3.4610   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240   -2.1337   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -1.5531   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 49  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  2  3  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71245412

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
11 -0.29
13 -0.12
14 0.28
15 -0.14
16 0.71
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
38 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 16 anion
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043F1E6400000001

> <PUBCHEM_MMFF94_ENERGY>
27.6243

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17771046478915187279
10692045 39 11671518733742306396
11756154 67 18411705400482825430
11963148 33 17334492095993608407
12107183 9 18341906138729702137
12166972 35 17894635838247454854
12760667 363 18334297530996815186
13533116 47 18196091268864345209
13583140 156 17552645068573143257
13631057 29 18263364695216760466
13911852 28 18410855456249984398
14251739 40 18194683902481321973
14251764 30 18410571756770611666
14347332 77 18116145581099122386
14420673 8 18409169887639545059
14866123 147 18267028258595719897
15042514 8 18339643313676964508
15475509 8 16805597058583661453
16120349 21 18270970029028753504
17349148 13 17845386612142447541
17492 89 18122065570540886331
19784866 34 9439412314959345761
21279426 13 18260255344393886965
21401589 2 11600001042293180388
21521721 280 8935006997005626821
21682296 61 18411700989150004839
23559900 14 18338231686743425529
3421961 26 18340485677149291248
437815 12 18407759235727417912
465052 167 18341057414040784438
484985 159 18193837033767676016
5104073 3 17986969633671655115
5207 123 18408603690490413681
56633871 153 18202277009518540278
7970288 3 18410291389890571970
960060 61 17895761832063666580

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
15.72
3.69
1.03
14.51
1.47
-0.19
-18.72
1.3
3.62
-0.17
-0.24
0.09
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.196

> <PUBCHEM_SHAPE_VOLUME>
250.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$