4726
  -OEChem-10091914363D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.8728    2.6363    0.0075 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.4851   -0.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -3.1895    0.9951 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -2.5125   -0.7550 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -1.8446    1.2237 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    3.1622   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    3.4591    1.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    1.8994   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610   -0.4858   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.8816    0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -0.1509    1.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    0.0100   -2.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    0.9302    1.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9641    0.3560    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    1.2399    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.0425    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.4203   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -1.0228   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    1.3768   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -1.0327    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    0.2964   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -0.9085    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -1.7720   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -2.0919    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3010   -2.3439   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.4762    2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    1.1680    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.3073    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    1.6185   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -1.0176    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    0.2219   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -1.2310   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -1.7077    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.2247    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    2.3209   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -1.9799    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -1.0960   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694   -2.5872   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579   -3.0488   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4713   -2.8764   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0494   -1.5491   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    0.7400   -3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.8902   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4726

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.45
10 -0.91
11 -0.87
12 -0.98
13 0.72
15 -0.01
16 0.1
19 -0.15
2 1.45
20 -0.15
21 -0.01
22 -0.14
24 1.16
29 0.42
3 -0.34
30 0.4
35 0.15
36 0.15
4 -0.34
42 0.42
43 0.42
5 -0.34
6 -0.65
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 cation
1 11 donor
1 12 donor
1 25 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 14 17 18 23 hydrophobe
6 1 10 11 13 15 16 rings
6 15 16 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000127600000001

> <PUBCHEM_MMFF94_ENERGY>
32.1252

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.975

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18333166176154562683
10622 236 17972583399769260363
10693767 8 18343022211308266182
11069576 57 18041831814438539067
11796584 16 17847065472056214263
12403260 363 18261396599040830272
13140716 1 18118985817128245480
13540713 5 18045232552690001592
13583140 156 14620234053510768297
13911987 19 17970083333480880628
14576447 43 18341330076219435275
14767858 380 18335993063662713596
14787075 74 18341342187990871472
15183329 4 18411129244047495429
15238133 3 11458423539844447735
15342816 4 18343871017347074221
15475509 35 15339131121080869399
15537594 2 18341344335774725707
17134984 74 18265324200625668415
17349148 13 18040438754991394672
17357779 13 17749108885636471829
17492 89 18267866069096951878
18222031 100 18201718483613002761
200 152 18335140873700768033
20028762 73 18342455916002861702
20775438 99 17763439001413411159
21054139 6 18412828001501044862
21285901 2 17604134991863932815
21315759 148 16271933692073217491
21501502 16 17972616398128952520
221357 26 18187915210728005839
23402539 116 18335988592797060385
23559900 14 17974006150829866018
23622692 118 18263639572401297130
25147074 1 18044109955655162128
2748010 2 17830481705467508816
2838139 119 13551459407040193039
312423 11 18045240257723888296
312425 54 13973687278359856375
314194 84 18411142463466533963
351380 3 17988924518127944151
46194498 28 16662350609495563447
463206 1 18338238266718270931
5104073 3 18116165371712538440
6913067 236 18259978297338586680
7164475 11 18263082111189057764
9709674 26 18116449045991656674

> <PUBCHEM_SHAPE_MULTIPOLES>
461.95
12.54
3.38
1.45
18.69
0.88
0.43
-10.19
5.95
-0.21
-0.03
0.12
-0.16
-2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.118

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$