16213484
  -OEChem-04232408463D

 44 43  0     0  0  0  0  0  0999 V2000
   -8.2750    0.6505    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650   -1.3805   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.4532    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.3743    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.4439    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.5253    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.3867    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.2518    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -0.4630    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    0.5959   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738    0.3143    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -0.2336   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -0.5389   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037    0.6403   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200    0.2795   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.1599   -0.0120 C   1  0  0  0  0  0  0  0  0  0  0  0
    1.7638    1.0651    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.1416   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.0012   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.0481    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -1.1183    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -1.0703   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.1748    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    1.1837   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.0359    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966    1.0463   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -0.9477   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.8706    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -1.1528   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -1.0878    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    1.1834   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    1.3130    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    0.9838    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516    0.9603   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   -0.8643    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.9152   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0862   -1.2222   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -1.1615    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199    1.2599   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909    1.2962    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182    0.8848   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2931   -0.3798   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283    0.9508    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1107    0.1378    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  ISO  1  16  13
M  END
> <PUBCHEM_COMPOUND_CID>
16213484

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
27
2
5
21
24
18
15
17
16
6
20
12
8
25
4
23
13
3
22
14
7
9
19
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.06
16 0.66
2 -0.57
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F765EC00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0842

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18343023294562599529
12091667 2 17530965779228791701
13533116 47 16950832627127144400
13885169 127 18412545384083924537
14123256 10 18410575080373386372
14251764 18 17749104482967627522
14251764 46 18410575084663078915
16120349 18 17676490592804169492
17834076 25 18410292510174746977
18006028 8 18059856164413080344
21150785 3 17530965782758803028
21315763 28 18409448081414274148
22224240 67 17240482520430619546
232437 2 18413389843447751815
23521765 1 18341894090834057572
246663 6 18411139138428376554
33684 2 18410573980856483848
4325135 7 18260266347741019862
59567204 34 18200313213802606001
67123 10 18409449198284735924
8209 1 18410573985162007140

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.29
0.88
0.61
11.33
0.09
0
1.05
0.8
-0.65
0
0.1
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.107

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$