161036
  -OEChem-06042102393D

 47 49  0     1  0  0  0  0  0999 V2000
    0.2639   -0.0661   -0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    0.8633   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.6643    1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -2.6342   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -2.5094   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854   -0.5895    0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -1.4835    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    2.9463    1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -1.7297    2.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.0016   -0.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7752    1.2259   -0.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4991   -0.3216   -0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2200   -1.4383   -0.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4683    0.9771   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6228   -1.6731   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3854   -0.3569   -0.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5358    0.6811    0.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1253    0.2182   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428   -0.4630    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   -1.0670   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913    2.5331   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    2.0383    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.1068    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717   -1.2761    1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    3.5663   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.8206   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.2848   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.6527    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -1.2071   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.8958   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -2.2125    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738    0.0182   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.3607    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194    0.4912   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    1.0234   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454   -0.9241   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.8895   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    2.6462    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    2.4408   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.9832    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.3693    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -2.4472   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -2.0645   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.9105    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    4.4838   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    3.5181   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    2.9832    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161036

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.14
11 0.14
12 0.56
13 0.28
14 0.56
15 0.28
16 0.28
17 0.28
19 -0.12
2 -0.56
20 0.28
21 -0.29
22 0.28
23 -0.07
24 0.71
25 -0.3
3 -0.36
38 0.15
4 -0.68
41 0.15
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.4
5 -0.68
6 -0.68
7 -0.43
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 8 donor
1 9 acceptor
6 2 12 13 15 16 17 rings
6 3 10 11 14 19 23 rings
6 7 10 18 19 20 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0002750C00000001

> <PUBCHEM_MMFF94_ENERGY>
67.0698

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18264193873034500312
10366900 7 18335428975885713418
11315181 36 17385727980848046756
11405975 8 18268427936538883400
11578080 2 18060131034136577465
12236239 1 16845575330991099626
12403259 226 18339359656972314588
12596602 18 16415194624255267147
12916754 54 18201719522399106501
13224815 77 18060139812595393110
13544653 18 18341619230507928887
13583140 156 18342171125088936708
13944108 23 15811983437022643036
14251764 38 18260544511546521420
14341114 328 17131563837246145891
14787075 74 17345758645259878707
14840074 17 18199474431598644613
15961568 22 17749952284217776420
16752209 62 16370729270078525243
17349148 13 15936126369734763112
17818456 19 14853818731805821732
200 152 18060414694834273143
20600515 1 16951681583448499397
20645477 70 18341886394643105462
20681677 76 18341045216634604076
21065201 7 17676201347297494856
21623110 236 18059575857825833511
221490 88 18341333288960383470
22393880 68 18192994816376978870
23402539 116 18040428889409200765
23557571 272 18040155136667675949
23559900 14 18040150721404391988
23598288 3 16127541349710181137
3380486 145 18120099630870347627
350125 39 18341893030705239796
4015057 19 18056459678537456301
469060 322 17981020218596789935
508706 21 18188776041605104662
5104073 3 18268987597021817810
5283173 99 17968364676927299605
53917941 68 17678447572782174941
621550 34 18339923834880505960
6913067 236 18269257122998733249
7399639 24 18338789134728235000
81228 2 18041287578126689357
9709674 26 18336826394591963029

> <PUBCHEM_SHAPE_MULTIPOLES>
461.66
11.16
3.02
1.49
4.65
1.96
0.46
-3.27
0.25
0.11
-0.48
-1.12
-0.25
2.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.088

> <PUBCHEM_SHAPE_VOLUME>
253.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
