10542
  -OEChem-05082408053D

 66 68  0     1  0  0  0  0  0999 V2000
   -3.1562   -0.1304   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279    0.8279    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -0.1521   -0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    0.0138    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.5299   -2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1865    1.3581   -0.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -0.1795   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -2.6730    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -4.2146   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -2.6341    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    3.3774   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    1.9592    2.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.6753    2.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -0.6493    2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481   -0.5929    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076   -0.3832   -3.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    1.0885   -0.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7841    1.6294   -1.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9299    0.7544   -0.7098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0780   -0.6714   -0.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6508    0.6659    0.7864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1143   -2.1925   -0.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2816   -0.6369    0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9017   -2.8444    0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3966   -2.1546   -0.0353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4876    2.0756   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    0.0818   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.6688    0.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5515    0.9900    1.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0858   -0.6571    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.5544    1.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6158    0.6584    0.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6812    0.4060   -1.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2870   -0.5486   -2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    2.6725   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148   -0.2218   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.4260    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    1.4872    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -2.4740   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -0.3783    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -2.8480    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -2.4145   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    2.0923   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.8702    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.3587   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    1.1335   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    1.6015   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    0.1023    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561   -1.4961    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636   -0.8055    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    2.5653    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552    1.1231   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    1.3569   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567    2.0561   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2006    2.2288   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -2.4433    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -4.2456   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -2.3964    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836   -1.5940   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3431   -0.3196   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    3.9900    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    2.7570    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    2.0262    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653   -1.5044    3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410   -1.0680    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126   -0.9970   -4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 54  1  0  0  0  0
  6 19  1  0  0  0  0
  6 55  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 22  1  0  0  0  0
  8 56  1  0  0  0  0
  9 24  1  0  0  0  0
  9 57  1  0  0  0  0
 10 25  1  0  0  0  0
 10 58  1  0  0  0  0
 11 26  1  0  0  0  0
 11 61  1  0  0  0  0
 12 29  1  0  0  0  0
 12 62  1  0  0  0  0
 13 31  1  0  0  0  0
 13 63  1  0  0  0  0
 14 30  1  0  0  0  0
 14 64  1  0  0  0  0
 15 32  1  0  0  0  0
 15 65  1  0  0  0  0
 16 34  1  0  0  0  0
 16 66  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 30  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10542

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.68
16 -0.68
17 0.56
18 0.28
19 0.28
2 -0.56
20 0.56
21 0.28
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.56
29 0.28
3 -0.56
30 0.28
31 0.28
32 0.28
33 0.28
34 0.28
4 -0.56
5 -0.68
54 0.4
55 0.4
56 0.4
57 0.4
58 0.4
6 -0.68
61 0.4
62 0.4
63 0.4
64 0.4
65 0.4
66 0.4
7 -0.56
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
30
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 16 acceptor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 2 17 18 19 21 rings
6 3 20 22 23 24 25 rings
6 7 28 29 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000292E00000001

> <PUBCHEM_MMFF94_ENERGY>
108.4982

> <PUBCHEM_FEATURE_SELFOVERLAP>
152.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040997370795416969
10290309 65 18188208689959727211
10591671 39 18114194033341759357
10670039 82 18263089825320119876
10835480 77 17845929753944233048
11331351 85 17480020135173632095
11646440 116 18342745125803949600
11991303 11 18187372055272270398
12236239 1 17022908955970607516
12596602 18 16660368090640222408
12616971 3 16660636385010686910
13911987 19 18336531739236496605
15001296 14 17896043315936644212
15119646 104 15339127805872239340
15131766 46 15648483227898971206
15183329 4 16917068850037014708
15361156 5 18130506452698564044
16992727 255 13613700466528461891
17913733 40 18411707569172115995
18608769 82 18410296951456229139
21223535 225 17631743651196232713
22122407 14 16009040449240724404
23198884 109 16415480450365748609
23559900 14 18272374204979270732
23569943 247 17344641330919646358
2838139 119 17632856425492822064
3004659 81 11743833694651383160
3383291 50 18411139168936499939
4015057 19 17131827715963352280
4073 2 18271240642755949906
4098825 35 16128664007201505821
5104073 3 18115870694485757881
59755656 215 18341615880401789870
59755656 520 18131359617749934371
6669772 16 18272092651945011663
6698420 124 17845670199911096987
9658208 31 18410295843676582442

> <PUBCHEM_SHAPE_MULTIPOLES>
605.8
20.09
3.03
2.04
12.24
2.19
0.53
-9.34
-0.15
-2.34
-0.4
1.83
-0.55
3.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1256.364

> <PUBCHEM_SHAPE_VOLUME>
340.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$