2546121
  -OEChem-06192423183D

 25 26  0     0  0  0  0  0  0999 V2000
    3.8173    2.5305   -0.1163 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -4.2454   -1.1637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -2.1313    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    0.6720    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -1.1975    0.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118   -0.6231    0.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    0.7082   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    1.0879   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923    0.1726    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    2.4489   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.6185    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    2.8948   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873    1.9797   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    1.4553   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -2.2340    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -3.5902    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.5470    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    3.2091   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -0.0309    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.4902    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    3.9582   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018    2.5303   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -3.5282    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -4.2596    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -1.4340    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  2  0  0  0  0
  7 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2546121

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
17
10
16
14
11
22
4
21
6
18
9
20
15
12
7
13
3
5
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.04
15 0.57
16 0.35
17 0.37
18 0.15
19 0.15
2 -0.29
20 0.37
21 0.15
22 0.15
25 0.15
3 -0.57
4 0.59
5 -0.55
6 -0.71
7 -0.57
8 -0.02
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0026D9C900000001

> <PUBCHEM_MMFF94_ENERGY>
49.3386

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.189

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689716355638453251
10967382 1 18409166627490173016
11578080 2 16590828215236929012
116883 192 17331395377069017031
12553582 1 17977951181027981123
12788726 201 16966597747459633216
13052359 8 17975969088017181514
13140716 1 18409169891628239194
138480 1 18193838141436227866
14790565 3 18409458002868407876
14866123 147 18121493829073993538
15042514 8 17759525856081505242
15309172 13 18265061416813600817
15442244 35 18123470471586574081
16945 1 18193556662154344696
193761 8 18120934997393179240
19591789 44 18337675312411431166
20645476 183 17607822891244905268
20645477 70 18334848403939906935
20871998 22 17908424654161789259
21524375 3 18115865389589463808
21650355 55 17181639685810790642
2255824 54 18411420570450256479
23184049 29 17256241545255112050
2334 1 18337955696033795610
23419403 2 17533472574923452550
23526114 1 18410009935691696334
23530152 11 18266179607079573398
23557571 272 17333365702186124974
23558518 356 17324358992573246240
23559900 14 18122049919389467528
23598291 2 18131061607180198469
257057 1 17832136126294635483
2748010 2 18335714887141654122
298252 57 18117559741635338584
3060560 45 18336262448148379749
3091708 16 9188187102135823281
352729 6 17832991915708388528
43471831 8 18408321107544048632
54173680 148 17544759388015509840
6438718 38 16977609321640841903
7364860 26 18410292471636261329
81228 2 17330265078867678625
8272917 22 18410858742221816725

> <PUBCHEM_SHAPE_MULTIPOLES>
327.8
5.27
4.89
0.72
3.77
0.5
-0.1
-2.42
-0.72
-5.14
-0.14
-0.28
-0.35
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.118

> <PUBCHEM_SHAPE_VOLUME>
188.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
