53465559
  -OEChem-04162410423D

 65 68  0     0  0  0  0  0  0999 V2000
    2.4689    1.1472   -1.5450 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -0.8837    2.6886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8542    2.4644   -1.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    2.1806   -2.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.3545   -2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -1.7077    0.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    1.8322   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745   -0.2169   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -1.6352   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    0.4773   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689   -2.4163    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -0.3739    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3878    0.5894   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.4906    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    2.5570    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    2.6021   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0069    1.7706   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.8065    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.8533    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    3.5683    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -2.1241    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    0.0517   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -1.3288    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -2.5821   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -1.0997   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.4496    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.9917    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -2.2447   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    0.3584   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -1.9444    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -0.4865   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502   -1.6378   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504   -0.3097    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177   -2.1733   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -1.5909   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    0.6725   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    1.4489    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -2.5924    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -3.3966   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.4450    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.1610    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535    0.9310   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036   -0.0443   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -2.4171    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -3.5607    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    3.5071    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    1.9739    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    2.0287   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    3.5494   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    2.4706   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6095    1.4386    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    1.8519    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    3.3751    2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    3.4509    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.8981    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    3.6665    3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    4.5833    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -3.2024   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -0.3849    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.6124   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2410    3.2119   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.2474   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -2.8465    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972   -0.2477   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -2.2952    0.2483 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  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 61  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  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 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  2  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53465559

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.45
11 0.27
12 0.27
14 0.41
15 0.36
16 0.36
17 0.28
2 -0.19
21 -0.14
22 -0.01
23 0.19
24 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 -0.15
4 -0.65
5 -0.65
58 0.15
59 0.15
6 -0.81
60 0.15
61 0.4
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
6 21 23 24 26 27 28 rings
6 22 25 29 30 31 32 rings
6 6 8 9 10 11 12 rings
6 7 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032FD1D700000002

> <PUBCHEM_MMFF94_ENERGY>
60.9127

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 18049690144870765368
11578080 2 18195525029219429460
1200032 147 16371025030100833148
12156800 1 18045755946126554704
12166972 35 18335708277187245398
12788726 201 18271263637979132756
13402501 40 18334857208185118061
13583140 156 17909000034020188442
13944108 23 17903066739038682277
14931854 50 18338808822557412549
15082195 135 18199731615100672351
15238133 3 18186791496332198370
15975801 100 17241596230677490173
17349148 13 17059798700775409706
17980427 23 16987743297312818866
1813 80 13614252515733416931
20715895 44 18261116244459785783
21033648 29 17895194458309455931
22393880 68 18339920519714113175
23559900 14 18410852205171173149
24893992 56 17967253084015111251
2838139 119 18187368761469710751
4144715 1 18114758117241439403
508180 173 18410579483005236673
508706 21 18115018736256899399
513532 50 17917137394532300496
550186 83 16878209944411451773

> <PUBCHEM_SHAPE_MULTIPOLES>
627.55
14.75
4.03
1.89
23.65
2.46
-0.24
2.01
7.49
-0.23
-1.46
-0.87
1.08
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1316.414

> <PUBCHEM_SHAPE_VOLUME>
356.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$