60373306
  -OEChem-05032419033D

 41 43  0     0  0  0  0  0  0999 V2000
    2.8618   -0.0590   -1.8379 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.6627    0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -3.1126   -1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001    0.3069    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -0.6417    0.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -2.6079   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573   -3.2856    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -1.1599   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    1.2486   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    0.7392    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -2.7109   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    0.1093    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    2.6261   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    1.6424    1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -1.0717    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    0.7240    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    0.5892   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -0.9610    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -0.0012   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -1.5515    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    1.9041   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    3.4983    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    3.0150    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4117    2.4227   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -2.8026   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -3.0988   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -3.1850    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -4.3608   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    3.0105   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    1.2757    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    1.4195   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -1.3534    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    0.3790   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -2.3847    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    2.7232   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826    1.5772   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    4.5683   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    3.7085    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4772    3.2569   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548    2.7733    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    1.6364   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 22  1  0  0  0  0
 13 29  1  0  0  0  0
 14 23  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60373306

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.23
11 0.66
12 0.09
13 -0.15
14 -0.15
15 0.08
16 0.42
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 0.06
22 -0.15
23 -0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 0.18
7 0.06
8 0.2
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 5 8 9 10 rings
6 12 15 17 18 19 20 rings
6 9 10 13 14 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0399393A00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2629

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18344144786873843032
10928967 22 11527681794679642757
12633257 1 15864065528817616866
12769317 202 18343015597100444864
12925494 130 18192430776050912457
13402501 40 18261393300089040364
13965767 371 18115856559817139804
14468879 13 18261681492188809019
14528608 73 18341610396050403663
14848178 96 18412268337102653113
16988056 13 18340207367615900636
17980427 23 17986362604459130190
1813 80 13829837007871166795
20621476 13 18411138043370439440
20715895 44 18337663135957952089
21049683 118 17313098610830845539
21304303 282 17271132622747262150
21388113 180 18338514252410551909
21475661 188 18260545614951513899
21860390 5 18128262181608867646
22956985 138 8993373536051906238
23559900 14 18262521360412308147
238 59 18272385152265644458
3298306 158 18412262873951582217
34797466 226 18060140925719819303
376196 1 18408042914022825899
43658 37 18341613749787060170
44317340 157 18341895152661579741
474 4 18412265042624911746
49207404 50 18189067536688172314
495365 180 18413387631217490238
5048184 11 18196094571625805640
57124632 79 18411134758026042872
633830 44 17488207970225075179
7808743 9 17832435567784768332

> <PUBCHEM_SHAPE_MULTIPOLES>
475.17
11.98
4.22
1.39
17.75
0.16
-0.03
-10.91
-0.55
-3.81
-0.28
-0.69
-0.28
2.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.212

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$