5494449
  -OEChem-04262421113D

 61 65  0     0  0  0  0  0  0999 V2000
   -0.8893    2.9131   -0.2173 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.1697    1.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    1.2727   -0.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247    0.0550    0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8807    0.1079    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    1.3472   -0.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.2439   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -2.1340   -0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -1.4658   -0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -2.0262   -0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.6544    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -0.5424   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961   -0.6123    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    1.0614    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7702   -0.6450   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    1.1493    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1577   -1.0495   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1295    0.6862    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.1316   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070    1.6558   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2237   -0.2807    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.0561   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.8190   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    1.8757    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -0.9377   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    1.3301   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    2.4220   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    2.2021   -1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.2588    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -2.3667   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -3.6022    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248   -3.3314    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -4.3063    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    1.4815    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -1.1137   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443   -0.5059   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -0.6246    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -1.2195    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8633    0.0125   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -1.5504   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    1.4885    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    2.0023    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7154   -1.4800   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -1.8348    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6658    1.5534    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -0.0431    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.1376   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7965   -0.6789   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2044   -1.0388    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7758    0.5903    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168   -2.0212    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    1.6498   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.7682    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    2.3234   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    2.4250    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.9556   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -4.5831    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -1.4714   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -5.3319    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -4.1150    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -4.2427   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 47  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 25  1  0  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  2  0  0  0  0
 10 32  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 28  1  0  0  0  0
 23 52  1  0  0  0  0
 24 29  2  0  0  0  0
 24 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5494449

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.2
10 0.3
11 -0.1
12 -0.2
13 -0.2
14 0.63
15 0.37
16 0.37
17 0.27
18 0.27
19 0.41
2 -0.57
20 0.12
21 0.27
22 -0.15
23 -0.15
24 -0.15
25 0.41
26 0.72
27 0.1
28 -0.15
29 -0.15
3 -0.55
30 0.37
31 -0.15
32 -0.33
33 0.18
34 0.1
35 0.1
36 0.1
37 0.1
38 0.1
4 -0.84
47 0.37
5 -0.81
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.4
57 0.15
58 0.27
6 -0.62
7 -0.62
8 -0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 2 acceptor
1 3 donor
1 5 cation
1 8 donor
3 4 6 19 cation
3 6 7 26 cation
3 8 9 30 cation
5 9 10 30 31 32 rings
6 20 23 24 27 28 29 rings
6 4 5 15 16 17 18 rings
6 6 7 19 22 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
22

> <PUBCHEM_CONFORMER_ID>
0053D6B100000001

> <PUBCHEM_MMFF94_ENERGY>
102.6456

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.037

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194402182591508289
11135926 11 18411973681535891231
11578080 2 16879608394231053575
11719270 70 18408040727809962838
12838862 33 18339062870136844476
13402501 40 18411699890160324150
13533116 47 18413109446982228971
13617811 41 18260839193806026620
13947947 19 18262522606173792422
14028597 1 17774731878323382936
14117953 113 18335422378304432756
15264996 151 17969496010273388778
15264996 19 16661786547193638482
15781502 237 18197500628060492161
15890870 6 18408325497723305110
16067689 302 18341333297366410038
16112460 7 18412550890823121491
16664035 1 18411699911224743584
19315958 150 18272087258409800304
20028762 73 18342737447071804894
20721686 56 18335425629642421163
21033648 29 18128241467661704442
21304304 249 18407478860747469598
21781051 124 18042138698272292259
22311459 1 18409730681324360748
22956985 138 17827630354437953586
23569917 315 18337957904217737287
24893992 56 18335987557958180035
335352 9 18410295847744404396
4093350 32 17346604032474006470
513532 50 17917441908082599126
5265222 85 18264778825984215332
5385378 56 18411699868295558970
563151 248 17917704734411504870
59755656 215 18409448077182227286
6138700 20 18410011052626059253

> <PUBCHEM_SHAPE_MULTIPOLES>
637.26
21.69
3.98
1.05
23.04
3.55
-0.02
0.65
3.99
-4.94
-0.21
-0.5
-0.53
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1352.363

> <PUBCHEM_SHAPE_VOLUME>
358.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$