54635155
  -OEChem-04232403173D

 69 71  0     1  0  0  0  0  0999 V2000
   -7.9620   -2.8300    0.4197 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -3.1154   -0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    1.1868    0.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    2.1865   -1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -1.4772    1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.5229    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654    0.8271    0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -1.6572   -0.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    1.6705   -0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    1.1911   -0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -1.3628    1.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9725   -2.0803   -0.1694 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5708   -0.4382    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    1.8508    1.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5517   -2.6752   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -2.3456    2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    2.3236    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    3.0393    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387    1.1365   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -1.0559    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.2364   -1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    0.2512    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.3890    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -3.3644   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364    0.1229   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.3343    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.6139   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    1.5671   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    2.6998   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    0.6532   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6627    0.5173   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -0.8513    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496    1.2217   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255   -1.5157    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0744    0.5573   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1124   -0.8114   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -0.7492    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -1.3201   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.9846    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -0.1457    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    1.3731    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -3.4737   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -3.1395    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -2.9601    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -3.0142    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -1.8039    3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    3.0492    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    2.8009   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    3.6188    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.6980    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    3.7166    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -2.1148   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.7435   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.5441   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214   -3.9225   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243   -2.4555   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -3.9931   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132    0.4224   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    0.0907   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874   -0.8635   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.5845    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    3.5177   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.6646   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    2.6018   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751    2.1869   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284   -1.4664    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9986    1.1054   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0658   -1.3290    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 30  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 28  1  0  0  0  0
  9 30  1  0  0  0  0
  9 64  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 65  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 29 63  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  2  0  0  0  0
 33 67  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54635155

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 -0.55
12 0.28
13 0.3
14 0.3
15 0.3
17 0.28
19 0.57
2 -0.56
20 0.54
21 0.3
22 0.09
23 0.08
24 0.28
25 0.06
26 -0.15
27 -0.15
28 0.12
29 -0.15
3 -0.36
30 0.69
31 0.12
32 -0.15
33 -0.15
34 0.19
35 -0.15
36 -0.15
4 -0.57
5 -0.57
6 -0.57
61 0.15
62 0.15
63 0.15
64 0.37
65 0.37
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.66
8 -0.66
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
6 22 23 26 27 28 29 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0341AA9300000001

> <PUBCHEM_MMFF94_ENERGY>
125.3358

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.722

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18268147561559655841
10580692 12 18409448069336786097
11062273 19 17898582123125264189
11719270 70 18411698803138108767
11963148 33 18334850666971752683
12522641 24 17775280599166521833
13383668 362 18263340583207136128
13617811 41 18260270772106955188
13782708 43 18041554750819541047
13811026 1 18408886222129351738
15183329 4 18412830179455477057
15352257 5 18408039620262385883
15721738 202 18060700567910255929
20771845 140 17203603783252749383
21057603 40 17203338775329209582
21130935 74 18342175566654742003
21197605 99 18411133667014659570
22149856 69 18059017177211758155
24771750 20 17827085305164859157
255183 451 17985838021543471342
4066623 53 14056717954949848087
4073 2 17968660535875903251
4093350 32 18201995542915200498
437795 163 18188773980575184307
4625314 4 18339642231676852903
59755656 215 18410295817336858548
6441014 3 17260751746263853006
9831232 110 18126850395588361382

> <PUBCHEM_SHAPE_MULTIPOLES>
684.32
24.92
3.64
1.41
61.7
0.81
-0.01
5.5
-1.45
-5.18
-0.07
-3.23
0.61
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1431.503

> <PUBCHEM_SHAPE_VOLUME>
387

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$