60815
  -OEChem-04232411393D

 55 56  0     0  0  0  0  0  0999 V2000
   -0.6009    2.8847    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    1.4954    2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    2.1841   -1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -1.5104   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308    0.7885   -0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.3448   -0.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110    0.1425   -0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    0.6072    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.5180    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    1.1780   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.1177    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.5108   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    1.6882    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    0.6619   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -1.2575    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    0.9874   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -0.6172   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    0.3177   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -2.2167   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -1.6355    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.3270   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    1.2576   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    4.0077    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -3.5535   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -2.9724    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -3.9313    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392   -1.3996   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -0.8233    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.4079    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    0.4246   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    2.0594   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    0.6584    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -0.9984    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.8049   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    2.3701   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    1.2619    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    1.2696   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -1.2653    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.1654   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3788   -0.5310   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -0.0386   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -1.9323   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -0.8975    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113    1.6357   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    2.1183   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4817    0.7361   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    4.1548    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    3.8634    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    4.8958    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -4.3002   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -3.2665    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -4.9722    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -0.8506   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -0.9067    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597   -2.4088   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  2  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  8  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
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60815

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
11 0.27
12 0.27
13 0.66
14 0.27
15 0.12
16 0.57
17 0.06
18 0.06
19 -0.15
2 -0.57
20 -0.15
21 0.66
23 0.28
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.57
4 -0.43
42 0.15
43 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
6 -0.81
7 -0.48
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 cation
6 15 19 20 24 25 26 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0000ED8F00000001

> <PUBCHEM_MMFF94_ENERGY>
91.9958

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18115301178028929541
10366900 7 17704064071652275370
10391435 84 18410848864261545426
107951 10 17676766496776046531
10906281 52 18059588957449738693
11315181 36 18272651238601172508
11578080 2 17981608483837176569
12293681 160 18055901118315177889
12633257 1 16056047981605754042
12643181 29 18334852793370661862
12788726 201 18127964222394589905
13149001 5 18269817866040831205
13540713 4 18121767594489351609
14251757 5 18408879620637575325
14674994 50 16629665396750176711
14844126 61 18413390951306896714
16114785 44 17487636138558783265
17492 89 18045223988240454694
17780758 139 18201446882618763722
18927931 339 18059584581093848334
19958102 18 18191020110514691478
20771845 35 17271704372408164667
23559900 14 18340196492574402384
249057 3 18186798071557811444
283562 15 18126000469343361633
4015057 19 18058713836520262829
44062 13 18260830427228882446
4409770 3 18408886222603767275
44802255 64 17385999512580446079
484985 159 18342465850098401427
484989 97 18263356053706125007
5104073 3 18272373062692004976
531348 171 17677890133340079654
559249 180 18260827089949745983
70251023 43 17836356421843933703
7226269 152 18342173324328930845
7970288 3 18048038768173410090

> <PUBCHEM_SHAPE_MULTIPOLES>
516.34
13.17
4.09
1.44
33.38
1.06
-0.36
6.6
3.36
-5.06
-1.29
-1.61
-0.48
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.902

> <PUBCHEM_SHAPE_VOLUME>
291.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$