60184258
  -OEChem-04192414223D

 64 68  0     1  0  0  0  0  0999 V2000
    5.7259    2.2260   -1.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    0.5295    2.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -4.9319   -0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311   -2.1293   -0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    3.2308   -0.2905 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0178    1.5495    0.9349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -0.0937   -0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    0.8167   -0.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -1.2885   -1.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    1.3623    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    2.8109    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.4387    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.9540    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.3343   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.3976   -0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2792    0.9480   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    1.7056    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    2.0633   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -0.9897    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -1.2879   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742    2.5874   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    4.6562   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.0692    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.9393    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -2.5978   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -3.3845    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -3.6428    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349   -0.1889   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920   -1.4634    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105   -0.1355   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -5.1308   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -2.2158    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4412    0.9997   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    3.5285    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    2.8621    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    1.1032    2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.1138    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.2908   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    1.7575   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    2.6832    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    1.3247    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    2.7763    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    3.1400   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    1.9370   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -0.0054   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    3.6237   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    1.9724   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    5.0489   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    4.8563    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    5.2487   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.9008    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -2.7325   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -4.2076    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    2.3328   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    1.6075   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -6.2119   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -4.7287    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -4.7396   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -2.0126    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -3.2939    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -1.9606    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569    1.8738   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3450    0.7671   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    1.2724   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 54  1  0  0  0  0
  2 24  2  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  8 55  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60184258

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.18
11 0.27
12 -0.18
15 0.45
16 -0.33
17 0.3
18 0.3
2 -0.57
20 -0.15
21 0.28
22 0.27
23 -0.15
24 0.69
25 -0.15
26 -0.15
27 0.08
28 0.06
29 -0.04
3 -0.36
30 0.11
31 0.28
32 0.18
33 0.18
4 -0.02
45 0.27
5 -0.81
51 0.15
52 0.15
53 0.15
54 0.4
55 0.37
6 -0.66
7 0.03
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 cation
1 7 cation
1 7 donor
1 8 donor
1 9 acceptor
5 4 9 28 29 30 rings
5 7 12 16 19 20 rings
6 19 20 23 25 26 27 rings
6 5 10 11 12 15 16 rings
6 6 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039656C200000001

> <PUBCHEM_MMFF94_ENERGY>
90.0348

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.221

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 16956206185360154529
10622 236 18201431420826181487
10693767 8 18201452337701678478
10928967 22 17703220845398093767
10940486 97 17690573987566516732
10974685 15 17240767341055426995
11069576 57 18342452629956799847
11103572 155 18339085991043415363
11135926 11 18338247049461732505
11136131 41 18333725841349975450
11719270 70 18338788039754096392
12107183 9 17982742866040607057
13540713 5 18128550274982644209
1361 2 18191307293355991949
13692114 37 18051965111637213634
13911987 19 18118423932332585980
15250474 111 18344146982112911011
15274700 147 15010949264676047805
15537594 2 18059293287953917239
15705408 1 18191327995846679372
15950262 2 15287353053446414852
16989378 47 18058185942131974118
17134984 74 18196644323450740215
17138139 8 17772744116151086767
19315092 285 17489575745373178811
19319366 153 18128528465154123340
20028762 73 18271528697437863934
20775530 9 18193562155602419059
21033650 10 16588579795874125053
21133410 171 16958126632674309923
21344244 246 18409451376039091366
23559900 14 18339347592609529729
23569914 152 17687717491044120781
24771293 8 18342459189384269042
312425 83 18114455666028953165
3504750 166 17183620993344358642
3882209 13 18046326566722995202
4015057 19 18335707109282916275
4098825 35 18335699452100324317
4280585 95 18048590422209284218
46194498 28 18040990731108267645
463206 1 18118978991839805683
484989 97 18120951756755709010
6058803 2 18128555776931059840
6669772 16 17556286603275623841
6695519 79 17836940262428151889
7970288 3 17981041921056922126

> <PUBCHEM_SHAPE_MULTIPOLES>
630.74
14.34
5.95
1.55
22.13
4.32
0.18
6.74
-7.89
-11.7
-0.63
1.82
-0.85
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1367.244

> <PUBCHEM_SHAPE_VOLUME>
345.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$