5282752
  -OEChem-10012104123D

 54 53  0     0  0  0  0  0  0999 V2000
   -1.9667    2.7650    0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225    1.7709    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -0.8266    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -1.4320   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -0.7932   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -1.4520    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.2110    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -2.0226    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -0.1362   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.0372    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116    0.4192    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001   -2.6771    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    0.5169   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -1.9857   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4294    1.0852   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -0.5819   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    0.4984   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311    1.9037   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    2.8219   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    2.3741    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    0.1948    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -1.4026    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844   -2.4531   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -0.8492   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -1.8113   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134   -0.2017   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -0.4333    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -2.0529    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.7928    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -0.8314    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -1.4300   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -3.0455   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    0.4929   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -1.1379   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -1.0131    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -2.5905    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909    1.4142    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750   -0.2189    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011   -2.7054    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -3.7216    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554    1.1562   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4492   -0.4758   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -2.0138   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -2.5602   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2742    1.1466   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2290    2.0915    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7258    0.4510    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -0.4577    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.3719   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8398    1.9152   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    2.2995   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    3.8389   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    2.8591   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    2.4946    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  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 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282752

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
34
11
20
21
39
12
10
26
19
38
50
36
32
5
8
6
43
47
4
37
48
18
33
23
27
52
28
41
49
42
45
22
29
35
17
46
9
13
44
53
31
30
24
2
16
15
40
25
14
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
14 0.14
16 -0.29
17 -0.29
18 0.14
19 0.06
2 -0.57
20 0.66
48 0.15
49 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00509BC000000001

> <PUBCHEM_MMFF94_ENERGY>
-0.6314

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18408885131624240268
10087517 78 18260545627999959532
10291535 26 18407763634074837019
10454371 7 18341897389939043076
10669705 176 18412266121711612910
10670039 82 18410570708191767714
10730089 173 18411135839962221055
11524674 6 12251898196714903353
12091667 2 18114743845112392330
14251764 75 17693661412186712537
14931854 50 18267848520593239029
155225 5 18265048037806273236
18336668 15 18040157335649162909
195137 175 17749115517719767100
20765182 5 18334575711660120901
21236236 1 18411419505451341362
328310 18 18343582923836231709
397830 11 10737580453243247014
437795 83 18202567280857239512
44555599 121 17749395914559732700
445580 204 18260828207263397234
445580 37 18408045126268034750
531348 171 18130504141558116727
59521270 166 11599461178343428587
59567204 34 18410292514512315041
6299153 45 18042113259793135842

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
23.01
3.28
1.14
65.46
1.26
0.07
9.04
-5.64
-7.35
0.49
-1.27
0.28
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.147

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$