3584941
  -OEChem-05191314503D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.8161   -1.7349    0.0080 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.3213    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    0.0359   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.7845    0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    0.7729    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    0.2102   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -0.6784   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -0.6024   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    0.0954    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756    0.3029   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -0.6054    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    0.6923    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.4292    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -0.8502   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    1.7819   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3681    0.2457   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    1.5456   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1590   -1.3190   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    0.8768   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    0.8556    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -1.3388    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -1.3119   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -1.2404   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904   -1.2625    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837    0.9549   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6913   -0.2965   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944    0.9326    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -1.7854    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -1.8825    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    2.8015   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    2.3903   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478   -1.8469   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538   -1.2997   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533   -1.8429    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3584941

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 0.04
12 0.23
13 0.44
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.28
2 -0.57
28 0.37
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.49
5 -0.57
7 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 5 11 12 13 rings
6 11 12 14 15 16 17 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>
3

> <PUBCHEM_CONFORMER_ID>
0036B3AD00000001

> <PUBCHEM_MMFF94_ENERGY>
36.6477

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338790217819311592
10411042 1 18122625231040163935
10968037 39 18335420170997125639
11315181 36 17603591845498336609
11524674 6 16200431394283338847
12091667 2 18334858311638226419
12107183 9 17469595218425671176
12166972 35 18413389856438571320
12236239 1 17967531246949498810
12403259 415 18272921722145046152
13073987 5 18339642231460704978
13288520 33 18412262848587681005
13533116 47 17095793340198511530
13862211 1 18411698829266862103
14123256 10 18408602565688770343
14251718 22 18410856547256021610
14251764 18 18260265253157400890
14251764 46 17676205779561527367
15042514 8 18266461095548522907
15196674 1 18338516322457557858
15778101 99 18199190590280186953
17834076 25 17603867806079962938
19489759 90 17603867793311053633
200 152 17775565321153734123
20281389 69 18260264140819107844
20645477 70 17203056162792358550
21267235 1 18410579499910571235
21315763 28 18409166598369452568
22896161 15 18410855482003983382
2297311 6 18272938206282067448
23402539 116 18342451551866812727
23559900 14 18341044224449692576
3004659 81 18335143030529068702
335352 9 18410854382703294109
34797466 226 17632021927329376348
3545911 37 18343301466266327986
4073 2 18040721424586426202
4214541 1 18410855447322680000
42788 4 18410855456329027680
4325135 7 18341893000471644447
4463277 17 18409166611112072572
474229 33 18411700993687799151
5104073 3 18339924788294486219
54446538 1 18259705605759809668
59755656 215 18412830162154606942
59755656 520 17386001801523941939
8209 1 18408885139602089262

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
17.14
1.52
0.6
23.26
0.14
0
-1.04
-0.13
-1.53
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.845

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$