51439781
  -OEChem-04262421183D

 66 70  0     1  0  0  0  0  0999 V2000
   -4.5476    1.5179   -0.6567 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    2.3022    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    1.8300   -2.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    0.1350   -2.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    2.2077    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    1.9311    1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -0.1387   -0.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    1.4730   -0.9758 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    0.2572   -0.6744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    2.0992   -0.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -1.7439    2.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -1.0916   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -0.4653   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019   -2.5090   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7271   -1.8735   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -2.9014   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    1.5077    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828   -0.4832   -1.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6352   -1.8842   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    1.2099    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.8792    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    0.3858   -1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    1.8042   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -2.0875    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    1.4097   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    1.8028    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    2.5109   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    1.2088    2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -1.9976    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -1.6705    1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.5051    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    0.8875    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    2.1471    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -2.3449   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -2.1527    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.5023   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -2.4073    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -1.0338   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -0.8585   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712    0.2410   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535   -0.3836   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -3.2159   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -2.5765    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -1.9067    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7366   -2.1306   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9621   -3.8903   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159   -2.9747   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -0.4764   -2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -2.4080   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -2.4590   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    2.0379   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -0.0080   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    2.6760   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    3.4413   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.9783    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   -1.4820    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.4823    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235    0.0263    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    1.7538    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    0.6165    3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -1.6293    3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    2.3029   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -2.4232   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -2.0766    3.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -2.6990   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -2.5296    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  6 33  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 52  1  0  0  0  0
 10 26  1  0  0  0  0
 10 33  1  0  0  0  0
 10 62  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 61  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 28  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  2  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 29  1  0  0  0  0
 24 34  2  0  0  0  0
 26 31  1  0  0  0  0
 27 33  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 35  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
 35 37  1  0  0  0  0
 35 64  1  0  0  0  0
 36 37  2  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51439781

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.45
10 -0.55
11 0.03
12 0.36
13 0.36
17 -0.01
18 0.36
19 0.18
2 -0.65
20 -0.14
21 -0.18
22 0.57
23 -0.15
25 0.69
26 0.12
27 0.36
28 -0.15
29 -0.15
3 -0.65
30 -0.3
31 -0.15
32 0.14
33 0.57
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 -0.57
5 -0.57
51 0.15
52 0.37
55 0.15
56 0.15
57 0.15
6 -0.57
61 0.27
62 0.37
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.85
8 -0.42
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
5 11 21 24 29 30 rings
5 8 9 18 22 25 rings
6 17 20 23 26 28 31 rings
6 24 29 34 35 36 37 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0310E8A500000001

> <PUBCHEM_MMFF94_ENERGY>
67.2577

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.159

> <PUBCHEM_SHAPE_FINGERPRINT>
11007060 377 18264784331694497172
11796584 16 18201159871281827149
12156800 1 17484204769137823130
12645989 146 17981052916869610382
1361 2 17968939836966627117
13617811 41 17822846602593531597
14040221 299 18201723964018589239
14840074 17 18338528421823620377
15001296 14 18268986665019429071
15082195 135 18342453699541085455
15297060 5 17774728549845333051
15721738 202 17632864147965274523
15799311 1 18340776966241908385
15968369 153 18127681832980339083
17492 54 18261401044015256106
17909252 39 17917715729116799522
20511986 3 18188199919351009695
20775438 99 18410298017025278594
22393880 68 18410853252874005885
3298306 158 17895205389191394672
4112364 45 13118294676030968021
439807 62 18410292532425225711
463206 1 18408608037150291649
508706 21 17822303395765914675
513532 50 17773588511211795250
6669772 16 17629185293823136912

> <PUBCHEM_SHAPE_MULTIPOLES>
711.04
14.88
3.79
2.17
9.9
0.76
0.61
2.24
-5.72
0.56
0.19
-0.32
0.03
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1533.689

> <PUBCHEM_SHAPE_VOLUME>
393

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$