25272481
  -OEChem-04252402163D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.7157    2.2888   -0.1648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702   -0.7215   -0.9384 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.3298    0.8472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.0275    0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    1.9911   -0.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -1.6415   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    0.7409   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -2.0684    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    1.1118    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -1.0085    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.7166    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.7371    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.1549   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    0.9784   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -1.2315   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    0.4153   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -1.7946   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812   -0.9712   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640   -0.8534   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -1.0014   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -1.1438   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -2.5217   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    1.2729   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    0.9670   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -2.4533    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -2.9232    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    2.1909    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.9337    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -1.0101    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -1.2861    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    2.0627   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -1.8992    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    1.0561   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -2.8743   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -1.4098   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
25272481

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
32
24
17
28
20
26
4
22
7
13
12
29
25
8
11
5
27
30
21
15
19
10
14
23
18
3
16
1
9
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.37
11 0.46
12 0.46
13 0.05
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.45
2 -0.91
20 0.45
3 -0.82
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.51
6 0.5
7 0.5
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 2 donor
3 3 4 11 cation
3 4 5 12 cation
5 1 4 5 11 12 rings
6 13 14 15 16 17 18 rings
7 2 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0181A0A100000002

> <PUBCHEM_MMFF94_ENERGY>
44.8722

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16773795879119806322
10616163 171 18342460317990444438
11046707 91 18131070441463793122
11315181 36 17775847913017153232
12553582 1 18337972146027532130
12555020 224 18336822014137135023
12916748 109 8934995988671870996
13167823 11 18344145886569202886
13544653 18 18342181080828513744
13583140 156 14907894908393368890
15196674 1 18410858767606706450
15239154 128 8430315736291226910
15375358 24 18260268551270245802
15788980 27 18187367627487126146
15880784 105 17561361790504580466
17834072 14 18335137613672702194
17857418 61 18336259038698824554
18186145 218 16371010736597364288
19141452 34 18341899562944276089
19862831 5 17894346678861984187
200 152 18201717357714496608
20281475 54 18413111662547433400
20645477 70 18411700950658985518
20871999 31 18334285458028433909
21250096 35 18342455945729074032
21267235 1 18411146843673870435
221490 88 18191310587552813370
22485316 2 18411982451336590264
22646028 1 18273496762789594770
22646028 28 18343863329097281342
22854114 59 11096165244706641133
23402539 116 18114180835355592968
23402655 69 18335144163714203868
23557571 272 18199755752310349884
23559900 14 18341886424623980880
27216 239 10159705698615406615
2871803 45 18334294241299935442
34934 24 18334011661978436344
4214541 1 18340769256095227497
46194498 28 17460027599042969103
4921388 177 16805611407890172515
5104073 3 18412547613351079288
5283173 99 18188197702631491917
559249 180 18339357457537816583
602551 16 15625933292205768574
633830 44 17167868568923964440
9709674 26 18339931389975814926

> <PUBCHEM_SHAPE_MULTIPOLES>
354.36
10.04
2.19
0.95
5.2
0.03
0.04
-3.02
-1.62
-0.57
-0.17
-0.98
-0.18
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.099

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$