25141335
  -OEChem-12282220233D

 60 62  0     0  0  0  0  0  0999 V2000
    0.9781    0.6374   -0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    0.7134   -1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    4.4390    0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    4.3151    1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -2.8375    1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819   -1.8440   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.6785   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.6853   -1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    1.3100   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    2.5704    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -2.7241   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -3.7441   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -1.7791   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    1.3125   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -3.3381    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    3.2084   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    1.2433    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    2.5747   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    3.2123    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.4489    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -2.8699   -2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    0.4311   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -2.0952    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -0.9556    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -0.8355    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    0.9301   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -1.6031    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    0.1626   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -1.1041   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    0.1889    2.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968   -0.6870    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -3.2739    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -0.6806   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -0.8871   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -3.9260    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -4.7097   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -1.7981    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -3.2484    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -4.1530    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    3.0702   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    2.8975    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -3.8625   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -2.1391   -3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -2.7616   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -2.1598    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.1725    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.9128   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    1.2991   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    4.7795    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    0.5630   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    1.0851    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.0290    3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    0.4146    3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368   -0.5361    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    0.2210    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725   -1.4903    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -1.3391   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -4.2748    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -3.3721    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -2.6368    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 48  1  0  0  0  0
  3 16  1  0  0  0  0
  3 49  1  0  0  0  0
  4 19  2  0  0  0  0
  5 27  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 15 23  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  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
M  END
> <PUBCHEM_COMPOUND_CID>
25141335

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.16
10 0.09
11 -0.28
12 0.14
13 -0.29
14 0.08
15 0.14
16 0.08
17 0.05
18 -0.15
19 0.47
2 -0.53
20 -0.14
21 0.14
22 0.03
23 -0.29
24 -0.28
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 0.08
3 -0.53
30 0.14
31 0.14
32 0.28
37 0.15
4 -0.57
40 0.15
41 0.15
45 0.15
46 0.15
47 0.15
48 0.45
49 0.45
5 -0.36
50 0.15
57 0.45
6 -0.53
7 -0.14
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 donor
1 21 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
3 24 30 31 hydrophobe
4 11 12 15 23 hydrophobe
6 1 9 10 17 19 20 rings
6 22 25 26 27 28 29 rings
6 7 9 10 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
69

> <PUBCHEM_CONFORMER_ID>
017FA05700000001

> <PUBCHEM_MMFF94_ENERGY>
86.9845

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.93

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17756164619451339973
10462674 296 17913480522566047158
10928967 22 18339641269182932806
11049842 53 15001847133668867503
114674 6 17759787535717647546
11756154 5 18410570656873758288
11991303 11 17822839876542922909
12107183 9 18199483198070137235
12422481 6 17703807915149208830
12553582 1 18338229483388577810
12633257 1 18130796693339080559
12655364 131 17627235550870059171
12788726 201 18197484152137838470
13103583 49 18200052718969976713
13140716 1 18270963582473006261
14279260 333 18115865210230323970
14790565 3 16968864944594684325
14950920 106 17988656223936373649
15537594 2 18410299142132123742
20587220 46 13850472856718277185
20775530 9 18260819419575738910
21033648 29 16199612211160646451
21133410 38 16251677750486615282
2132832 1 17630321081309086711
21795232 338 18202566173055993730
2838139 119 11527670722047724817
3117164 225 18199195155935248499
3383291 50 18268974424389132895
3737641 26 18264210390602584974
4058900 60 17612299759186158525
44880168 125 17560529412947548470
460360 51 18122907805274762853
513202 73 18040157327391199207
5309563 4 18194114355179124510
5372103 7 12894525274035218539
7097593 13 17909276024465255223
86090 222 17099736403186139147

> <PUBCHEM_SHAPE_MULTIPOLES>
623.33
12.39
5.47
1.83
11.17
1.99
0.02
-10.85
2.47
-1.76
1.19
-2.46
-0.9
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1334.346

> <PUBCHEM_SHAPE_VOLUME>
344.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$