53206954
  -OEChem-04252400333D

 71 75  0     1  0  0  0  0  0999 V2000
    3.9977    0.3363   -1.6238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    2.7929   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -1.1050   -1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    1.0432   -2.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -1.3363    2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    0.6158    0.5029 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3355    0.8781    0.6602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.5483    1.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622   -0.4529    0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3686   -0.2130    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5104    1.9631    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9064    1.1773    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9001    2.2444    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678    0.4056    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0245   -0.6617   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    1.0662    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    0.2999    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.7588   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    1.7650   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.4233   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    0.6410    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    1.0498   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -1.5602    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    0.6502    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.4930    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    1.5394   -2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    1.8733   -1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -2.5404    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    2.0596   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    1.2697    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    2.6748    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922    2.2834    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -2.6784    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -3.3126   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -3.5888   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -4.2228   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -4.3611   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -3.7365   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -1.3977    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0684   -0.9738    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3274   -0.3287    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5242    2.1034   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8405    2.7293    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1153    1.2587   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8564    1.3406    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2469    3.2281    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8424    2.2849    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -0.6670    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944    0.7637   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0471   -0.9465   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3594    0.2329   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209   -1.4716   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    0.6231    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    2.1418    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    0.0131    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    0.3698    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -2.1407    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -1.0764    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    1.8929   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.4758   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    2.3893   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    0.9689    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    3.4622    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503    2.7614    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -2.0870    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -3.2258   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -4.8260   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -5.0753   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -4.0236   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -2.7929   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -4.5014    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 55  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  2  0  0  0  0
 23 28  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  2  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 33 65  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53206954

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 1.32
11 0.27
14 0.27
16 0.3
17 0.12
18 -0.01
19 0.54
2 -0.57
20 0.09
21 -0.15
22 -0.01
23 0.44
24 0.09
25 0.54
26 -0.15
27 -0.15
28 -0.14
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.14
36 -0.15
37 -0.15
38 0.14
4 -0.65
5 -0.57
55 0.37
56 0.15
59 0.15
6 -0.81
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.73
8 -0.48
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
6 17 18 20 21 26 27 rings
6 22 24 29 30 31 32 rings
6 28 33 34 35 36 37 rings
6 6 9 10 11 12 13 rings
7 1 8 17 18 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032BDFAA00000001

> <PUBCHEM_MMFF94_ENERGY>
102.2225

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18335980948546993368
10258939 38 17531518781447917369
10939801 23 18334293205859681665
11135926 11 18409162221792503767
11136131 41 18261668186644857363
11578080 2 17773057426205960804
11719270 70 18408608041729738231
12422481 6 18187361017670017338
12539765 74 17988929980524523949
12597179 24 18131634521753353230
12608794 3 16951958673553432820
12788726 201 17901393608731847684
1361 2 18336272249965342963
13692114 37 18412545405596113054
14040221 8 12175354548903892283
14068700 686 18337387115700892709
14294032 229 18260819419127606044
14394314 77 18412261740734668705
14840074 17 18259981582861584301
15119646 104 17968098590955501641
15131766 46 14708923075806666254
15150948 74 18408318896527155669
15183329 4 17095250207230026653
15297060 5 18272368715172861987
16992610 120 18337118964551225196
18365409 1 18269835492185837279
20554085 129 18343300383444147880
21792965 169 10663548187687309328
22149856 69 18338245851999846233
22956985 138 17535457129103727754
27425 322 18059851809548396092
4340502 62 18412822482562839572
513532 50 17917434177078643159
6036956 94 16745662984512407036

> <PUBCHEM_SHAPE_MULTIPOLES>
747.45
20.65
4.59
1.83
42.02
6.34
-0.42
-17.35
4.65
-0.94
-0.69
-2.83
-0.35
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1607.587

> <PUBCHEM_SHAPE_VOLUME>
411

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$