51026319
  -OEChem-04252421133D

 46 51  0     1  0  0  0  0  0999 V2000
    0.4082    3.1444    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    1.0256   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.7020   -1.2511 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0913    0.8436   -0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    0.0014    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3962    0.8809    0.6318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8665   -0.9610    1.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0283   -1.9777    0.3883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7004    0.2071    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.2288    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    2.2846    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -2.9688   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -2.1464   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.9835   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    2.1820    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -1.1773    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    0.2281   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.0263   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.6053   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -1.7956    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    0.9502   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.3127   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -1.0430    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0236    0.3247   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.4527    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -2.6373    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    0.1962    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    0.7264    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.8650    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -1.6675    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    3.0341    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    2.6466    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -3.5805    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -3.6422   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -2.2726   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -2.5997   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    1.4369    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -0.6223   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.8417   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621    0.7507   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -2.8502    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    2.0004   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -1.5782    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1590   -0.0355    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.4755   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    1.0418   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  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
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51026319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
11 0.06
13 0.27
14 -0.29
15 0.57
16 -0.14
17 0.12
18 0.41
19 -0.29
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.81
37 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.15
5 0.57
6 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
5 4 5 6 11 15 rings
5 5 6 7 9 10 rings
6 16 17 20 21 22 23 rings
6 3 5 6 14 18 19 rings
6 3 5 7 8 12 13 rings
6 4 5 7 8 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030A998F00000001

> <PUBCHEM_MMFF94_ENERGY>
147.0793

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411415137928459334
10863032 1 18333727992721973011
10871710 139 18270399378257583757
10948715 1 18042680599128721463
10967382 1 18338237068237220290
1100329 8 18341336707317001393
11315181 36 18343017831401180312
12035759 4 17910369733486901661
12236239 1 17989205902604100305
12423570 1 17120282539287702491
12553582 1 18412265043226558400
12788726 201 17988355971109430025
12969540 114 18335126566900805231
13027679 85 18266463281195720569
13140716 1 18195540409022628048
13224815 77 18407761447878136018
13583140 156 16950562190480173376
13994607 96 18187939390486650782
14790565 3 18269277863433423977
15163728 17 15694652571278704593
15183329 4 18411707548646617878
15309172 13 18340215089434322747
16945 1 16916771956322643335
17349148 13 18188474793015746618
17492 54 18338214013063779047
18927931 339 18411992360321943062
19765921 60 17749933484765339795
200 152 18342450435338871836
20775438 99 15900041742679604223
21197605 99 17834972867102589009
2334 1 18337393858677630434
23402539 116 18343298167641806596
23419403 2 17968668249779305531
23493267 7 17385435531744903696
23559900 14 18341889745424789768
2748010 2 18335999591870636859
34934 24 18334857199568751120
350125 39 18117850025283608419
394222 165 17390481044802557515
4340502 62 17459476555155739977
90525 40 18126847084078443583
9709674 26 18267873783226993454

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
7.58
2.67
1.46
11.73
0.05
-0.02
-1.78
1.29
-0.56
-0.1
-1.89
0.26
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.301

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$