9852185
  -OEChem-06282408403D

 90 95  0     1  0  0  0  0  0999 V2000
    3.6041   -1.0537   -0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    0.1292   -0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    1.0735   -0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    4.2477   -0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.0289    1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    4.2728    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -3.4617    2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -2.0026    2.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.7273   -0.9512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3763   -0.0269   -2.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3734    0.3336   -0.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9792   -1.3728   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.8357   -3.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    1.8324   -2.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0027    2.2278   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    1.0878   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    2.8031   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    0.5530    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -1.9384   -2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -2.5110   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    3.0286   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    0.8751    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    2.2536   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.0800    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.1593    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    2.9177    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -1.1523    2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    0.8156    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    2.1977    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.3268    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.5766    3.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.8754    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -2.2225    2.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    0.6409    2.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6051   -2.0835   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    2.1398    1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.0244    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    0.2857    3.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -3.4177   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    0.3469   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -4.3495    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -4.1097   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233   -0.3004   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914   -1.4732   -1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   -2.2985   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427   -2.0670   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.2209   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    1.4012   -3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    0.2575   -3.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    2.3331   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.8667   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    1.6266    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.1111    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -1.3404   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -2.0434   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -2.9304   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -2.7545   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -2.2591   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -3.4169   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    0.8314    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -1.6115    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.6411    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -2.2991    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   -2.0282    3.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -0.7219    3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    3.9486    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    4.6326   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -1.4737   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    2.6372    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764    0.2688    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -1.1159    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548    0.6494    3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    0.7121    4.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636   -0.7996    3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -4.1511    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    1.4278   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    0.0920   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -4.9930    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -4.9884    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -3.8414    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -4.7269   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -4.7512   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -3.3920   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6608    0.2540   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654   -2.2337   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -2.0127   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -3.3502   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1236   -3.0357   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7245   -1.4187   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5715   -2.2102   -3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 34  1  0  0  0  0
  6 26  1  0  0  0  0
  6 67  1  0  0  0  0
  7 33  1  0  0  0  0
  7 75  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 47  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 17 51  1  0  0  0  0
 18 24  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 60  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 35  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 36  2  0  0  0  0
 32 66  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 40  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 42 81  1  0  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
 43 44  2  0  0  0  0
 43 84  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 85  1  0  0  0  0
 45 86  1  0  0  0  0
 45 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9852185

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
16
9
31
11
25
26
2
7
24
28
4
15
29
18
6
20
12
14
3
22
27
21
5
13
19
8
10
23
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.56
11 0.34
12 0.28
14 0.2
15 -0.12
16 0.45
17 -0.29
18 0.14
2 -0.36
21 0.47
22 0.08
23 0.09
24 -0.29
25 -0.14
26 0.08
27 -0.12
28 0.08
29 0.03
3 -0.57
30 0.28
31 0.14
32 -0.18
33 0.71
34 0.42
35 -0.29
36 -0.29
39 -0.28
4 -0.57
40 0.14
41 0.14
42 0.14
43 -0.29
44 -0.28
45 0.14
46 0.14
5 -0.36
51 0.15
6 -0.53
60 0.15
66 0.15
67 0.45
68 0.15
69 0.15
7 -0.65
75 0.5
8 -0.57
84 0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
10 1 9 10 11 12 13 14 15 16 17 rings
3 12 19 20 hydrophobe
3 39 41 42 hydrophobe
3 44 45 46 hydrophobe
3 7 8 33 anion
6 2 9 15 21 22 23 rings
6 22 23 25 26 28 29 rings
6 5 28 29 32 34 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0096551900000001

> <PUBCHEM_MMFF94_ENERGY>
162.2116

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.41

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 18057064435875987151
11578080 2 16845300466333216994
12633046 712 17458633354069520899
12788726 201 18342457101302591251
13560911 43 18337666525483259495
13782708 43 17060071306274818046
15082195 135 18129671935608663460
15183329 4 18340203107266799695
15328829 1 18336251423136571147
19319366 153 17679049185735535216
20764821 26 18267032669421001271
20775438 99 17125335250932195119
21033648 29 17916593016123248448
21421861 104 18113911429326830464
21814621 53 15338851820021923249
23559900 14 17834414322961861493
397830 11 15482670204414489585
4408954 87 15912467151875410583
460360 51 17604719854376988173

> <PUBCHEM_SHAPE_MULTIPOLES>
899.7
15.2
4.87
3.27
15.74
0.83
1
5.7
0.31
1.65
-0.84
-2.35
1.3
-5.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1975.971

> <PUBCHEM_SHAPE_VOLUME>
486.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
