9965528
  -OEChem-10111911303D

 52 51  0     0  0  0  0  0  0999 V2000
   -8.3730    2.2342    0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965    2.8147   -0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    0.1604    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    1.5801   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -0.8536   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    2.6398    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -2.2691    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    4.0662   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -3.3229   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -0.7776    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -1.0315   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    0.5125   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -2.3340    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    5.0847    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -3.0977    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274    0.7798    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -2.5659   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -2.9454   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -2.7181    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726    2.0435   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -0.1055   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    0.1251    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    1.6163   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    1.8308    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -0.5587    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -0.8359   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    2.4169   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    2.5709    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -2.2771    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -2.5537   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    4.1619   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    4.2853    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -3.3580   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -4.3081    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1861   -1.6234    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -0.7101    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -1.0755   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -0.1900   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    0.4544   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    1.3607    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834   -3.1788   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -2.3090    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    4.9100   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    6.0975    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    5.0353    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -3.0664    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263    0.8695    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -0.0572    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -2.6228   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -2.9827   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -2.6685    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8103    3.0572    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 52  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 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  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 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  2  0  0  0  0
 15 46  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  2  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
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9965528

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
13 0.14
15 -0.29
16 0.06
17 -0.29
18 -0.15
19 -0.15
2 -0.57
20 0.66
46 0.15
49 0.15
50 0.15
51 0.15
52 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 10 12 16 hydrophobe
3 11 13 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00980FD800000002

> <PUBCHEM_MMFF94_ENERGY>
1.4453

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
11386260 185 18127976308823458006
12888983 3 17824812361728082573
13944108 23 18412829084486742752
14223995 32 17983288516303830832
14251764 75 18411135883360312910
14429114 114 18339359768483351552
14598715 104 17168984466701139221
155225 6 18411139177394656440
17810953 82 18335425660192573358
19053607 189 18269545212942596096
20058555 10 18410857638225492929
21585482 111 18408042922697072108
270888 7 18267303330308642778
2748736 6 18411128169087177326
3472631 163 18271808995077344103
5312510 48 18411981338666000946
5718773 13 9511467714400490410
57634706 306 18261949662021935503
636783 25 18337935875747273368
6898599 12 18202277052632172415

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
24.9
6.89
0.72
28.22
5.2
0.01
37.96
-1.13
-11.64
-0.08
0.23
0.05
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.001

> <PUBCHEM_SHAPE_VOLUME>
250.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$