60187641
  -OEChem-04242415163D

 74 78  0     1  0  0  0  0  0999 V2000
   -2.0572    3.1589    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -1.9408    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692    2.4637    1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -6.1468   -1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    0.8862    0.9267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    2.1963    0.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -2.7347    0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    0.2923    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    1.0832    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -1.1097    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.9968   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.2604    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.5032    0.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1676   -1.4194    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    2.3355   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    1.6290    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -2.2926    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.9993    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    1.7358   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.2915   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -0.8547    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245    2.9333   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    1.4441   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -2.6207   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    2.5908    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    2.7479   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    1.2635   -2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289    2.4572   -2.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -4.5936   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    3.2064   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -3.9182   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -4.8907   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827    3.5820   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    4.1517   -2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -7.0979   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.7343    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    2.1501    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.1473   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    0.3438   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -0.4245    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -0.1294    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -0.6277    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    3.0848    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    2.7174   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.5276    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    2.3373    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    0.8934    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -3.2213    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557   -0.0135    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -1.1292    3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180    3.0821    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    3.8574   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    2.2691   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593    0.5492   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.8805   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621    3.6485   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073    1.9214   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    0.3507   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112    1.1271   -3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927    2.2636   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991    3.3420   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -5.3008   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    4.1003   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    2.4799   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -4.1592   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -2.1443    2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    2.7031   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    4.3209   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    5.0574   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971    4.4094   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    3.4240   -3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -8.0418   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -6.8073   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -7.2895   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  1  0  0  0  0
  2 66  1  0  0  0  0
  3 25  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 29  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 31  2  0  0  0  0
 24 55  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 32  2  0  0  0  0
 29 62  1  0  0  0  0
 30 33  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187641

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
30
46
32
22
26
18
49
40
29
23
33
5
21
27
7
39
42
47
13
2
3
28
45
37
41
11
4
12
35
38
20
15
34
44
9
8
19
14
36
48
17
24
6
25
31
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.18
13 0.48
14 -0.33
15 0.3
16 0.3
18 0.57
19 0.06
2 -0.68
20 -0.15
21 0.28
24 -0.15
25 0.57
29 -0.15
3 -0.57
30 0.06
31 -0.15
32 0.08
35 0.28
4 -0.36
48 0.27
5 -0.66
55 0.15
6 -0.66
62 0.15
65 0.15
66 0.4
7 0.03
8 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 34 hydrophobe
1 4 acceptor
1 7 cation
1 7 donor
5 7 10 14 17 20 rings
6 17 20 24 29 31 32 rings
6 19 22 23 26 27 28 rings
6 5 8 9 10 13 14 rings
6 6 8 11 12 15 16 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>
1

> <PUBCHEM_CONFORMER_ID>
039663F900000001

> <PUBCHEM_MMFF94_ENERGY>
81.3366

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17983604023772499105
10258939 38 18041571359389965331
10290309 65 18339374057907902896
11045515 52 17261306999634632475
11093857 51 18340757149278479482
11297750 10 17827678840012658795
11477941 20 17188978921948447750
11578080 2 18336840731678268993
12788726 201 17829598818967747082
13540713 4 18115042813922578857
13690498 29 17689449599810052260
13757389 114 17834695055046107190
13911987 19 18410009979196244629
14068700 675 17054686848106186251
14114211 68 18413106143905185873
14202776 33 17682129008136880452
14739800 52 13552344431947852565
15230672 131 18338250362242553508
15297060 5 18340775917685261408
15361156 5 16614506047581112991
15439362 3 18266735775454454673
15575132 122 18043814401227464056
15775530 1 18335428920104230987
15878777 1 10783946372558398506
16988056 13 17760073030567892180
19309040 13 18341901741036878341
21033648 144 18113328704875155517
22182313 1 18261405420766246689
23559900 14 18193555563180586131
24771750 20 18410018710436697406
3103668 31 17834388304118814399
345986 75 11433214070729521727
4015057 19 17833279623031286363
4017518 198 18271231761038252242
4409770 3 18122618624398488481
44802255 64 18191883425191331140
46194498 28 18046889508329068549
5080951 261 17557984228360117252
6898599 12 18046911756196910292
70251023 43 17910659983356234121
9981440 41 18339346552821529097

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
11.34
9.03
2.07
3
16.7
-0.2
-21.12
-6.78
-11.29
-5.77
0.72
-0.94
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1456.258

> <PUBCHEM_SHAPE_VOLUME>
374.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$