2927884
  -OEChem-04262419143D

 47 48  0     0  0  0  0  0  0999 V2000
   -1.7816   -0.4517    1.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.0690   -0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.0650   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -0.5326    0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -1.3644   -0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.3741   -0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -3.5213    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -2.7165    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -3.5913   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -4.3477   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -0.3245    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.0095   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.1314    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.7630   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.5759    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.2892   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    1.3678   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    2.5149    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.8307   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    3.0562   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    2.2141   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284    2.1824   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575    1.3294   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    0.0543   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -1.8472   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -3.0738    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -4.5362    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -2.7073    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -3.1763   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -2.5858   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -4.0867   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -1.1702   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -3.8636    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -4.3806   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -5.3778   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    2.2647   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    2.7539   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    3.2058    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    0.2411   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763    4.1331   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    2.6369   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202    3.2574   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8924    1.6089    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8408   -0.9192   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -2.8990   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -1.7109    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6635   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  3  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2927884

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
11 0.62
12 0.12
13 0.09
14 -0.11
15 0.54
16 0.08
17 0.09
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.01
25 0.28
3 -0.36
32 0.37
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.73
6 -0.54
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 2 17 22 23 24 rings
6 13 16 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
002CAD0C00000006

> <PUBCHEM_MMFF94_ENERGY>
65.9083

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17546446678597696535
10616163 171 18194685006482978846
11014199 57 17041483289330136510
11135609 187 18412825763664945257
11370993 70 18411698807280114894
11578080 2 17129006467668172945
12107183 9 17550675413535101017
12592029 89 18340486651827026155
12730499 353 18409456860210928129
12788726 201 17830721411455041795
13533116 47 18131068203965420432
13583140 156 17772471437484175968
1361 2 18409445899407084829
138480 1 17834394518941727054
14117953 113 18268145362863071374
14713325 29 18263083383080185051
14790565 3 18410858737616197657
15664445 248 17409095695320703807
15927050 60 18412825798483918375
167882 2 18338518525892130567
19591789 44 18410290315863164147
19930381 70 18122342380665849895
20645477 70 18410573942787418668
21033648 29 18341607178804141785
21521721 280 18341618148698767521
22393880 68 18268719488405591516
23558518 356 17754453783405009232
23559900 14 18342173367447077712
3004659 81 18335984177955684852
3298306 158 18338234851765349839
335352 9 18410293601998449148
3545911 37 18409449219580932428
5104073 3 18334012800229647185
532947 4 18267309733297909159
59755656 215 18191021206195705173
6138700 20 18194684757153732382
9709674 26 18339082700179840990

> <PUBCHEM_SHAPE_MULTIPOLES>
481.05
11.4
4.64
0.81
4.12
5.44
0.17
-8.4
-1.58
-2.6
-0.55
0.21
0.15
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1013.71

> <PUBCHEM_SHAPE_VOLUME>
269.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$