3083632
  -OEChem-04262408143D

 41 41  0     0  0  0  0  0  0999 V2000
    3.4646   -0.4674   -1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    2.3833    0.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -1.8645    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.6338    1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.1582   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -1.4507   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.2386   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -0.2669   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    1.3488    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -1.0881    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    2.1191   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    1.5217    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -2.0499    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -2.4998   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    0.4983    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    0.6239   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.1395   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -1.3413    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    0.3637   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.1922   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    2.1128   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8384   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    3.1512   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.3239    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    2.5812    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.9434    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.9907    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -2.2549    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -1.3695    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.8859   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -3.3543   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -2.0705   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    1.6780   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.0425   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    0.7177    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133   -1.6827    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -1.9641   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -1.5235    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506    0.0516   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -0.2040   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    1.4236   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083632

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.45
15 0.45
16 0.06
2 -0.57
3 -0.57
4 -0.57
5 0.12
6 0.12
7 0.18
8 0.45
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 anion
3 17 18 19 hydrophobe
3 5 11 12 hydrophobe
3 6 13 14 hydrophobe
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002F0D7000000001

> <PUBCHEM_MMFF94_ENERGY>
43.5899

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18413389847478682653
12654215 9 18408041827232062756
13083527 12 18193255435065930938
14181834 199 18261397711025591590
14251717 144 18412541016028084661
15852999 172 18336263556397349226
16945 1 18187094953040940304
18186145 218 18335706026977524317
19862831 5 18272653441882498197
200 152 18060421309310612743
20645477 70 18341608209801306255
21524375 3 18265337398711405132
21947302 44 18260831496612136578
22112679 90 17560254522060509705
221490 88 18335990839028331667
22182313 1 18124897882423484566
2334 1 18123204656022980154
23402539 116 18123194502731465718
23402655 69 18410575080837720789
23419403 2 16303402724567865154
23557571 272 17841419341781241090
23559900 14 18260261928082762514
238 59 18338523048497493933
257057 1 17613425658712601394
2748010 2 18123773077748938266
2838139 119 16589165985621058404
2871803 45 18412262822322304085
3060560 45 18272370854282658486
3323516 105 18339082691674354255
5281201 14 18113613444480133517
543358 83 18265331695242768925
58051976 378 18334287695621999069
7364860 26 18272929406104931602
81228 2 17619068326421053521
81539 233 18334853969463291548

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
7.3
2.47
1.32
10.16
0.45
-0.06
-0.26
-2.12
-2.06
0.05
-0.29
-0.02
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.561

> <PUBCHEM_SHAPE_VOLUME>
212

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$