60187478
  -OEChem-04252401273D

 66 70  0     1  0  0  0  0  0999 V2000
   -4.6666   -3.6390   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -3.9464    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    2.0416   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1337    3.7539    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252    0.7607   -0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -2.7948   -0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553    0.9190   -0.1585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.7644    0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.4597    0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361    0.4063    0.8416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -0.3226   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -1.7829   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -0.1393   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.1352    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    0.6520   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -1.2248   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -2.6767   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5153   -0.0468    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    1.6291   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    1.0355    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    0.6094    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -3.3396   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -3.8214    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    2.4231    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.2052   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072    1.4947    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    3.3207    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -4.8140    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    2.8610    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394    0.5091    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4123    0.8186   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    0.2614    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4455    3.2198    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    1.1819   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214   -0.1148    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -1.8719   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -2.0254   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -0.9420    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.7877    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    1.2159   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    0.0800   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -3.1592    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    0.2567    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -1.0222    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    2.2278   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    2.3310   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611   -1.3463    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -4.2828   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.6973   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    2.8115   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    1.0738    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    4.3873    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -5.2744    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -4.3194    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -5.6085    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -4.0633   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812    0.0042    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7815    2.6894   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5185    2.6011    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238    4.0679    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    2.2530   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    0.9576   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    0.6144   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725    0.6227    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   -0.1780    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266   -1.0902    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 56  1  0  0  0  0
  2 23  2  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 47  1  0  0  0  0
  9 25  1  0  0  0  0
  9 30  1  0  0  0  0
  9 57  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  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 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  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 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187478

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.68
10 -0.41
11 0.18
12 0.3
13 -0.18
16 -0.33
17 0.48
18 0.3
19 0.3
2 -0.57
21 -0.15
22 0.28
23 0.57
24 -0.15
25 0.69
26 -0.15
27 -0.15
28 0.06
29 0.08
3 -0.57
30 0.06
31 -0.04
32 0.11
33 0.28
34 0.18
35 0.18
4 -0.36
47 0.27
5 -0.02
50 0.15
51 0.15
52 0.15
56 0.4
57 0.37
6 -0.66
7 -0.66
8 0.03
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 cation
1 8 donor
1 9 donor
5 5 10 30 31 32 rings
5 8 13 16 20 21 rings
6 20 21 24 26 27 29 rings
6 6 11 12 13 16 17 rings
6 7 11 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
0396635600000001

> <PUBCHEM_MMFF94_ENERGY>
93.5344

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18342177718434143225
10190206 1 18343290480256807471
10290309 65 18121214281983957557
10319926 262 18272362118430012896
10411042 1 17981321515655452903
11007060 377 18342744017976239091
11136131 41 18118122468799086763
12107183 9 18334013887125495076
12144603 126 18114186342221624004
12788726 201 18194398016726367307
13140716 1 18122069703000557763
14068700 675 18122897887826128111
14294032 229 18343588443676250923
14394314 77 18408878547729714512
14400156 188 17467639630197925027
14790565 3 18335985264165497448
14866123 147 18337390538636339995
15021287 119 17168143451363578036
15131766 46 16083646870187572133
15183329 4 17968086582390446374
15230672 131 18337111156174196990
15250474 111 18115300220056069106
15320294 125 18113893819834530564
15420108 30 18339071597768911375
15439362 3 18125444112016325823
15684973 49 18341324587004006575
15927050 60 18341050718778295983
16990350 14 17692257335178744104
20554085 129 17988068994184512089
20642791 35 18195534688063321318
21639891 77 17987801946546254953
21703447 108 17765430238202978872
21756936 100 18272082782505173653
23516275 137 18043548114056726298
23522609 53 17896057541200605620
23559900 14 18060137674081871256
3383291 50 18337672026630211443
3411729 13 18265336097288887371
3610482 184 17969805114458470156
4073 2 18337674226438677242
5028188 123 18339087082128177908
5265222 85 18268720579063274116
5385378 56 18266464191976908705
59755656 520 18409163298880144765
6009941 240 18131632288312414984
6058803 2 17825960492026413516
6371380 46 18341887502676693848
7226269 152 18060421309163426976
9896288 288 18410302415303333507
9981440 41 18335428941768614201

> <PUBCHEM_SHAPE_MULTIPOLES>
666.03
18.43
5.17
1.47
26.52
5.6
-0.12
-16.45
-3.47
-10.52
-0.53
2.53
0.15
-2.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1443.296

> <PUBCHEM_SHAPE_VOLUME>
363.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$