5487888
  -OEChem-05092413453D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.6439    0.9170   -2.2770 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -3.3087    0.2680 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.3781    2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -2.2011    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -0.7441    1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    1.3806    2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    2.7825   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.6010    0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    1.3097   -0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    1.4465   -0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -1.2462   -0.4891 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -3.3380   -0.9512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    1.6490   -0.6724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8630    1.8106    0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6570    0.8296    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -0.2394   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.3485   -2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -0.3578   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -1.2060   -1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -1.0624    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    1.1503    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    0.6232    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -0.8167    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -1.7554    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -2.5604   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    3.6095   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    2.5154   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    2.8202    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.3353   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    1.2061   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    1.0676   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821   -1.6752   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492   -2.0051   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156   -0.5909   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -2.7822    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -1.6409    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313   -4.3508   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -2.9364   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    3.4529   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    4.6534   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    3.4016   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 25  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 36  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5487888

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
25
42
19
53
23
33
11
28
52
36
44
38
41
17
3
48
29
49
56
10
40
22
6
47
20
35
9
21
26
55
27
54
51
30
5
24
16
15
50
7
32
39
34
43
8
12
4
37
31
45
2
46
18
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.45
10 -0.51
11 -0.57
12 -0.88
13 0.44
14 0.28
15 0.58
16 0.12
17 0.37
18 -0.28
19 0.14
2 -0.08
20 0.71
21 0.63
22 0.54
23 0.14
24 -0.11
25 0.46
26 0.28
3 -0.57
31 0.37
35 0.5
36 0.15
37 0.4
38 0.4
4 -0.65
5 -0.57
6 -0.57
7 -0.22
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
3 11 12 25 cation
3 4 5 20 anion
4 8 13 14 15 rings
5 2 11 23 24 25 rings
6 1 8 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0053BD1000000001

> <PUBCHEM_MMFF94_ENERGY>
60.9404

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.211

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16081087052335300639
10928967 22 17775559849244600302
11135926 11 18339927146622005452
11991303 11 17681566054457716524
12633257 1 17489874825726725127
13009979 54 17632015222441945170
13533116 47 18200868574157580159
13911987 19 18047480207776642900
14251757 17 18041268881743451715
14659021 117 17182201536532912722
15537594 2 17989214775500118685
19319366 153 18057597879567945996
20645477 70 18336533988854957636
20693207 138 18040722441427830766
20715895 44 10882492713944704671
20775530 9 18268431235374544682
21033650 10 16298385708491554685
21713013 43 18040720216561009270
221490 88 18336833000715926714
22393880 68 17749387023196739954
22907989 373 14490769931237858753
235170 7 17894906356182181933
23557571 272 17168145675824152077
23559900 14 18335132064511873168
23598288 3 17417247615724709841
238 59 18335128787530967114
4280585 95 18118954794700805066
46194498 28 17531540891569558359
5486654 36 18196102048778545274
7970288 3 17988636333716602526
9709674 26 18334852788347375928

> <PUBCHEM_SHAPE_MULTIPOLES>
488.52
11.03
3.63
1.98
0.55
0.31
-0.21
5.59
-2.97
-6.83
-0.49
2.61
-0.12
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.148

> <PUBCHEM_SHAPE_VOLUME>
280.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$