53535892
  -OEChem-05132407543D

 43 46  0     0  0  0  0  0  0999 V2000
    4.4788    0.8513   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.4963    0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.7540    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    0.3048   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3197   -1.0089   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039   -0.6073   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.4979    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366    0.7344   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -1.3402   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.6652    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.7463    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -0.6686    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723   -0.9290   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    1.7928   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    0.5799    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -1.8317    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    0.1142   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986    1.4500   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192    0.2581    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.2953    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4995    1.1065    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985    0.6494    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.2134    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -1.0312   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9789    0.7401   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822   -2.4163    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.6557    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -2.6705    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -1.9624   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    2.8263   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.5238    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.8112    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698   -0.1210   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8475    2.2383   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -1.7029    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5742    2.1858    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    1.7204    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   -1.2869    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4892   -1.9921   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4608    0.3544   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4655    0.3454    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0166    1.8322   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 21  2  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53535892

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
5
9
10
11
7
2
12
8
14
13
16
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.05
21 0.62
22 -0.3
23 -0.1
24 -0.14
25 0.14
26 0.26
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 0.31
40 0.15
5 -0.71
6 0.09
8 0.05
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 acceptor
5 1 6 7 9 10 rings
5 4 5 20 22 25 rings
6 7 9 14 15 18 19 rings
6 8 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0330E49400000001

> <PUBCHEM_MMFF94_ENERGY>
57.8561

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113336418461605210
10050765 1 18050568443695626881
10299344 5 18202844353223063183
106641 1 17530965799701288973
10904742 90 18342174466632177719
11315181 36 18273217492106949481
11408170 108 13912590625228422792
11638347 137 16515398548075521866
12089408 11 18272931618429768519
12522641 33 17988927755847886367
14118638 360 15697730211556404615
14123256 10 18342457036592790353
14150022 121 18338235960738110141
14251764 18 18412262843633311212
14251764 46 18410573980856490347
14344974 52 17131544050700987288
15131766 46 14709493717836154902
15347591 1 18046339739402989437
15419008 47 16443057314128737733
15461852 350 17346874581728922055
15510794 2 18260271850275049955
155225 1 18411138061251960976
15773216 30 14692025612774233477
15840311 113 18187650232642032268
15849732 13 18335139803863417574
16120349 18 18409447016193891068
1754911 235 18272084998760838173
18335252 98 18343305868671473783
18608769 82 18410291432760577807
20157964 124 18413109442692952134
21150785 3 17489588965160864226
21315763 28 18410855430601675336
21362267 2 18340190982058288021
21362267 313 18190736444967399155
21792934 111 18342450449131323888
21792961 116 11383842532223871899
22224240 67 17894911832155097698
232437 2 18409730655454115731
246663 6 12103846765422195303
249057 3 15769770282022139953
335352 9 18411701006060589092
33684 2 18410573976566804322
34797466 226 17489874843228354244
395649 100 18261671584675975571
4073 2 18114466754985944546
4325135 7 18343019986788804975
5758199 1 18335421262003435915
59521099 67 13686295799773771730
59682541 35 18186804699172143313
67123 10 18410856568234998917
8209 1 18410856559639789571

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
32.54
1.56
0.6
37.22
0.09
0
-7.51
-0.13
-1.37
0
-0.05
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.87

> <PUBCHEM_SHAPE_VOLUME>
274.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$