5387
  -OEChem-05082410183D

 48 51  0     0  0  0  0  0  0999 V2000
   -2.5477   -3.5483   -0.8973 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -1.1223   -1.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -1.2596    2.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.4258   -0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -0.1101    1.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -0.0397   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    0.6588    1.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594   -0.5286    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    1.4664   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -1.1501    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.8458   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.0187   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -0.1369   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -0.7039    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.2051   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    1.1990   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -1.5005    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    1.5109    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -2.2532   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -0.7144    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    2.1885   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.7474    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    2.8181    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -2.3604   -2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    3.4632   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    3.7851   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -1.3662    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -0.0268    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    2.0811    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    2.1352   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -1.7662   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -1.8169    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    1.6533    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    0.3596   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    1.5758    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.6840   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    0.0725    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153   -1.2655    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -1.3820    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    1.9697   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929    1.1287    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -3.2331    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    3.0901    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -1.3906   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -2.9406   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -2.9047   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    4.1986   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    4.7770   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  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 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5387

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.27
11 0.27
12 0.33
13 0.57
14 0.27
15 0.06
16 0.12
17 -0.09
18 0.12
19 -0.14
2 -0.57
20 0.72
21 -0.15
22 -0.11
23 -0.15
24 0.18
25 -0.15
26 -0.15
3 -0.57
4 -0.81
40 0.15
41 0.37
42 0.15
43 0.15
47 0.15
48 0.15
5 -0.81
6 -0.24
7 -0.55
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 7 donor
5 1 15 17 19 22 rings
6 16 18 21 23 25 26 rings
6 4 5 8 9 10 11 rings
7 6 7 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000150B00000001

> <PUBCHEM_MMFF94_ENERGY>
117.4213

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.716

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17339614432528989445
10721379 63 16759979716863946319
11387372 6 17096657483023280490
11552529 35 18410851066856841608
11595378 159 18336840791754881932
12156800 1 17621262050272491911
12166972 35 17482537986778160023
12422481 6 18122095068555000417
12633257 1 17845672454478218337
12788726 201 18336272339442029959
13004483 165 18268140045229062183
13583140 156 18113897139733597356
13965767 371 17912684304094832075
14844126 61 18335692853980577058
14856354 85 17386584461851910754
15475509 35 16089858106183906187
17980427 23 17558286564230380631
21033648 29 18128548054685115536
21731228 192 18120656825288186117
21756936 100 15769783455124784346
23419403 2 15764943533788307575
23598288 3 18260270741550826308
23728640 28 18338227185390949555
2748010 2 17761821357809743887
312423 11 18187649154494146180
3380486 77 17981893248299926383
3459 110 18128522938032782984
484985 159 16805314474919923466
4938544 92 18339631266688773248
5104073 3 18336246987400166832
5486654 36 17894909599504956656
57262259 84 9006760013057807493
5924683 9 18409158926940657674
7097593 13 18114181870332090880
90316 7 18339933734953761287
9862522 239 18272652320474034462
9981440 41 18127125265005538913

> <PUBCHEM_SHAPE_MULTIPOLES>
507.25
9.19
4.2
2.02
21.36
1.42
0.39
-0.78
4.86
-6.29
-1.49
-1.47
-0.92
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1090.681

> <PUBCHEM_SHAPE_VOLUME>
281.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$