60254810
  -OEChem-05042406483D

 48 50  0     0  0  0  0  0  0999 V2000
    4.2832    0.9023   -0.9126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -1.7902   -0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -0.0097   -1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.1364    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    1.6374    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.6840   -1.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    0.5290   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    1.9826    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -0.7042   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.6938   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    1.3567   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    1.6278   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    1.7022   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    2.9541    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.8385   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    1.4935   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    2.6735    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    0.2604   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    3.2996    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -1.7052    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.1729    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -2.1521    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.7967   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.0873    3.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -2.0666    1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -1.5342    3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -1.3229   -2.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -3.1122   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    2.1313    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    0.6017   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    2.5939   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.4497    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361   -1.7963   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833    2.3488   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    2.9556    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    4.0558    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5399    0.1558   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.8327    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -2.5679   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.6756    4.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -2.4132    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -1.4673    3.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -1.4631   -3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -0.2926   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015   -1.9782   -3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -3.4816   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -3.3270   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -3.6241   -1.7975 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  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60254810

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
31
94
77
22
48
38
44
71
107
118
25
26
17
80
73
49
84
66
72
39
18
89
30
7
78
50
101
14
69
110
75
35
117
47
96
62
67
86
63
61
60
41
45
68
98
82
116
106
112
33
105
79
100
37
15
40
99
11
57
90
115
74
6
76
88
8
9
70
51
10
85
87
43
95
91
13
19
46
92
109
55
113
93
28
56
104
12
58
52
64
111
23
5
4
27
24
53
36
102
83
34
2
81
54
16
59
32
21
114
97
119
20
108
103
3
42
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.24
10 0.54
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.17
20 0.08
21 -0.15
22 -0.15
23 0.77
24 -0.15
25 -0.15
26 -0.15
27 0.3
28 0.3
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.55
6 -0.66
7 0.09
8 0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
6 20 21 22 24 25 26 rings
6 7 9 12 15 16 18 rings
6 8 11 13 14 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03976A5A00000001

> <PUBCHEM_MMFF94_ENERGY>
95.5107

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17313105263160504779
10816530 90 17903624195649940941
12156800 1 16915083016031158137
12363563 72 18201449017349027966
12788726 201 18267305335778964328
13135754 10 16516836782325919169
13402501 40 18335978753163979364
13726171 33 16734700638655306172
14114211 68 17242753977877562755
14251757 17 18411415102956771695
15635459 17 18340771528712948566
17349148 13 16128384791230140653
18336668 15 16881010246229886466
19930381 70 18271526386160435662
20600515 1 16312413063095539627
20645477 70 18059293266247342564
20691752 17 17023443327122093495
20832881 197 18338793416594123849
22393880 68 18262219050944474733
23559900 14 18337105782463150436
27425 322 14562828667188350870
3052486 1 16660926694075892035
404807 14 17197436438118784863
437795 51 18115039485449680585
57527295 17 18411704274567761166
57527585 103 17104013168521429970
59755656 215 17896025694286844543
9981440 41 17479711154592933273

> <PUBCHEM_SHAPE_MULTIPOLES>
552.51
9.48
3.56
2.67
2.84
0.76
-1.18
-0.06
6.44
-2.99
-1.2
-0.49
-1.37
3.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1175.89

> <PUBCHEM_SHAPE_VOLUME>
308

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$