5472440
  -OEChem-09272321073D

 46 46  0     0  0  0  0  0  0999 V2000
    2.2760    0.1854    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    0.5964   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -1.4913   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    0.9644    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -1.3913    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -0.0740    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    2.3952    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -2.5310    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.7135    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.6561    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -0.6036    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    2.9993   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -2.9168   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    3.9459   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -2.9483   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.8797   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.5093   -1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    4.5381    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -3.3445   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -2.5579    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -0.0279    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538   -0.4252   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    2.9880    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.4636    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -2.3296    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -3.4131    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    1.5560    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -2.6848    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    2.6359   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -3.2175   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -1.8609   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    1.0896    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    4.0359   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    5.5845   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    4.3458   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    4.3599    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    4.1431    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    5.6270    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -3.6357   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -2.5106   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   -4.1958   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -1.9797    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -3.4536    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973   -1.9293    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    0.9540    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2247    0.3828   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2 22  1  0  0  0  0
  2 46  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5472440

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.15
11 0.03
12 -0.29
13 -0.29
14 -0.28
15 -0.28
16 -0.18
17 0.14
18 0.14
19 0.14
2 -0.65
20 0.14
21 -0.14
22 0.71
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 -0.14
45 0.15
46 0.5
5 -0.14
6 0.08
7 0.28
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
3 14 17 18 hydrophobe
3 15 19 20 hydrophobe
3 2 3 22 anion
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005380B800000003

> <PUBCHEM_MMFF94_ENERGY>
49.0537

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18191589640183845293
11386260 185 18337934716205895077
11833330 49 18120657929210429506
12160290 23 17119136873487624641
12617007 42 18341331110853204322
12788726 201 17540539019737312851
13009979 54 17845663551717941051
13590594 115 18193285091994977673
14022347 108 18335978653916164587
14114211 68 18120111708587993585
14117953 113 18337955697258188100
14508225 48 18268149747428211158
15664445 248 18410295766208798474
15775530 1 17971207047397231667
15961568 22 18410576150991569462
167882 2 18337392763334187385
16988056 13 18335689508396907989
1813 80 18270119006934246967
18785283 64 18261669388997218729
20238998 120 18268986493104939792
21641784 216 18049177570213900334
22182313 1 18123443039170836561
22907989 373 17688308984864699308
23559900 14 18342446042215413459
23566358 27 18340198713304538343
24771750 20 18118981405721754246
2748010 2 18123726700206812251
3057174 1 18050291671681777748
38695281 34 18122903402648460256
4017518 198 17984425402873874020
46194498 28 18262222413887939319
532947 4 18339369685789515900
60123966 16 18190715640926623893
7164475 11 17831863447865478690
7399639 24 17914881047124150178
9841814 1 18114446895367748339
9925002 15 17906757820425574436

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.74
6.37
1.28
17.58
8.06
0.43
-7.11
3.65
-11.42
2.24
-1.22
0.18
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.183

> <PUBCHEM_SHAPE_VOLUME>
253.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$