54111606
  -OEChem-04252417023D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.3641    1.3235    0.8546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -1.1122   -2.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -2.9958    1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    2.3003   -1.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -3.6913   -0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968    0.6980    0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -1.7769    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -0.0225   -0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -0.9674   -0.9494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -0.2913    0.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7086   -1.2862   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7654    1.3487   -0.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9752    2.2335    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -0.8865   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    2.3782    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    3.6148    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -2.7898    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    1.3891   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -1.2455   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -0.8098   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -4.3609    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.2120   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    1.5723   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.2019    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    2.5187   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.7443    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    2.1047    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -0.6845    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    1.5918   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    2.9470    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    1.4094    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    2.9213    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    3.5468   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    4.1635   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    4.2218    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -0.5185   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    2.3420   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -0.4208   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.7098   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -4.3777    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -4.9235    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -4.8105    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.9066   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -1.2588    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.5778   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    0.4220    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    2.8415    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54111606

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.45
10 0.44
11 0.33
12 0.36
13 0.23
14 0.58
17 0.67
18 0.66
19 0.57
2 -0.57
20 0.2
21 0.28
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.43
36 0.37
37 0.5
4 -0.65
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.57
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 13 15 16 hydrophobe
3 4 6 18 anion
6 22 23 24 25 26 27 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0339AD7600000001

> <PUBCHEM_MMFF94_ENERGY>
69.2408

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335983065442948445
10291535 26 18341329011041107234
11370993 70 18411981321834486308
12035758 1 18194141796294111875
12107183 9 18336252450577526546
12173636 292 18408610240215235679
12403259 327 14779848038954040020
12633257 1 14562825312824472749
12788726 201 18265319797693521947
13140716 1 18051139390841334376
13583140 156 17603876589198776864
13617811 41 18342162359383595185
14466204 15 17832987140374869834
14468879 13 18060429027293322454
14787075 74 18412828006201992575
14790565 3 18129671781528644841
15420108 30 15682823836630125834
20197701 30 18335137557785373487
20715895 44 18410851028002227980
21033648 29 18041278768863838324
21521721 280 18343027679592398385
21524375 3 18268155257623546383
23227448 37 18341614862294353476
23557571 272 18195828459889538174
23559900 14 17613994098103770875
392239 28 18337125535191246683
394222 165 18123185702280082035
4340502 62 18114754754581797835
474 4 18337954467678384660
5081480 168 13613657576899972529
5309563 4 17113263793715980234
59755656 520 18260265244172288822
9709674 26 18272658978300863494
9981440 41 18271518788875049970

> <PUBCHEM_SHAPE_MULTIPOLES>
514.32
10.17
4.55
1.47
11.75
2.95
-0.13
-8.54
0.06
-2.86
-1.66
-0.84
0.55
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1081.511

> <PUBCHEM_SHAPE_VOLUME>
292

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$