5911905
  -OEChem-04252401003D

 42 43  0     1  0  0  0  0  0999 V2000
    0.2179    0.2205   -1.2684 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -2.6360   -0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    1.0421    0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.1831   -1.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    0.2353   -0.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -2.0494   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    1.4715   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.5291    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    2.3078   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.3347    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.6166    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -0.5749   -1.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2332   -1.8693   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.0552   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -3.2249    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.0299   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -3.0023    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.1091   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.2304    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    3.1615    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.2238   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    2.1018   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    1.1112    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.3855    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    3.2429   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    1.7653   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    0.7243    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    1.5802    2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    3.1243    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    3.3019    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.8315   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -3.5377    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -4.0543    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.8008    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -2.1861    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -2.7461    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -3.9079    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    1.9676    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    2.7218   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    2.6769    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    3.4182    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    4.0825    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  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
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5911905

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
25
18
12
14
19
21
35
23
33
39
10
34
29
20
24
26
40
28
32
37
1
13
31
3
4
36
38
16
17
22
30
6
8
7
9
5
15
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
12 0.56
13 0.57
14 0.21
15 0.3
16 -0.14
18 0.71
19 0.28
2 -0.57
3 -0.43
34 0.15
4 -0.57
5 -0.81
6 -0.47
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 cation
5 1 6 12 13 14 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
005A356100000002

> <PUBCHEM_MMFF94_ENERGY>
33.7698

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17898022226264926205
10670039 82 17834967743243547436
11221954 11 18130227176586703464
11582403 64 15940859716069288493
11640471 11 18199739246423528893
11725454 13 16808106066793088797
12173636 292 18339641247401400670
12633257 1 18263905727656944104
12788726 201 17974568310092709554
13134695 92 17469033363573267811
13140716 1 18260541187172969866
13583140 156 18117847590680872913
13878862 14 17611732419770990109
13965767 371 18042106696840429556
14123250 116 17989211459891322873
14123255 52 18340207397163804061
14142880 1 18262503914064780413
14178342 30 18260823851839466118
146900 427 18197790908126029833
14787075 74 18198332047955589615
14955137 171 17905046954505292882
15295992 7 18410586084659958234
18186145 218 18272939293193597668
20510252 161 18195241345890991799
20671657 1 18266170630592909886
20671657 53 11599429248906962741
21524375 3 18337393746834498559
21731228 192 18259704497462964386
21864079 5 17916025646811989809
22182937 141 18271249412203734873
22749437 52 18199741600129716096
23419403 2 16972026752966521367
23557571 272 17760656163052243358
23558518 356 18336548342873226142
23559900 14 18131073706646539462
283562 15 18264765652486178735
31174 14 17537163545247914463
46194498 28 11598563925056709841
474 4 18270675368349748937
495365 180 17752758031616618813
5262128 65 11095585793488940223
526903 126 18271236235317826289
57003041 12 18409733992770188491
57100710 29 16697242197378910241
7399639 24 17699294566505433958
7808743 9 18117009981922466604
81228 2 17972042706209187702
84936 182 18267860579938440737
9981440 41 17914034650813715456

> <PUBCHEM_SHAPE_MULTIPOLES>
387.87
6.91
4.08
1.64
1.81
0.91
-0.45
-7.97
-0.3
1.01
-2.17
-0.08
0.11
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.185

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$