18521013
  -OEChem-05112407203D

 44 44  0     0  0  0  0  0  0999 V2000
   -1.2995    0.0813    0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5184   -0.6388    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5227    1.4901   -0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702    0.2819    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -0.5226   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    0.3776   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.5963    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088    1.1995    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -1.3952   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1859    1.3255    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -1.5283   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -1.0721   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -1.2131    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.1823    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    1.3614   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -0.8936    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    0.3889    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485    1.4647   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -0.7902    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940    0.4971   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.2932    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -0.1782    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.5395   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067   -0.0714   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719   -0.6302   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    0.8380   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    0.4210    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -1.0514    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057    0.7295    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943    2.2019    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -0.9257   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -2.4042   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    1.8230   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6427    0.3412   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458    1.9155    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -2.0355    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -0.5723   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -1.8247   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -1.7171    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    2.2025   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -1.8182    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    2.3920   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340   -1.6493    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4949   -0.5557    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18521013

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
11 -0.29
12 -0.29
13 0.42
14 0.08
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.65
20 0.63
3 -0.57
36 0.15
37 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 20 anion
6 14 15 16 17 18 19 rings

> <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>
011A9BB500000002

> <PUBCHEM_MMFF94_ENERGY>
36.0829

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335137601204772194
10299344 5 12391516377853817558
10429389 143 18041271081173013341
106641 1 17967816067595047634
10968037 39 18412263914061466743
11315181 36 18131072619893050675
11638347 137 16660359260967761810
12498461 61 12396305880485655993
13668630 136 9799693697486317678
13673619 4 9151173151969450926
14123256 10 17489588957182762104
14251764 18 17603587430609579502
14251764 46 18410573985156725906
14344974 52 16773225306379876914
14428016 248 17560808727407535121
14428016 86 18272653438056957742
14729087 3 18334857203547233134
155225 1 18342457041347024976
15690457 1 12251902612083870520
1754911 235 17418091018600240340
1818759 1 10809340023826809112
20281389 69 18408602557547059598
20735858 18 15357695289006441858
21150785 3 15985104115800667278
21365058 27 16200433567937444559
22224240 67 17167861972244711746
23035841 295 11743834751208180015
23559900 14 18409164416499796593
246663 6 9367347042157682812
4325135 7 18272650151726507663
5470011 282 12679459812263639752
559249 180 12180139687209919505
5758199 1 17749389270050231074
59682541 35 18334860545089902922
636775 72 18337954485560900165
636775 8 14692279686872152461
9953998 17 17676205792641627754

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
30.8
1.58
0.75
49.15
0.09
0
16.37
2.21
0.09
-0.13
0.17
-0.03
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.561

> <PUBCHEM_SHAPE_VOLUME>
234.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$