1742210
 OpenBabel05082101313D

 40 42  0  0  1  0  0  0  0  0999 V2000
    3.1183   -1.1369   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -0.3775   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6402   -0.2371   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    0.7963    0.5290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3326    1.2054    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -1.1726   -0.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6219   -1.7845   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    0.0429   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7908   -2.0203   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    1.7996    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    1.2435    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -0.3116   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.1453    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    1.8031    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -1.3535    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    2.6485   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -0.1086   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    0.4410    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    1.5299    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    1.9560   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -2.5149   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -2.0256    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.2819   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -3.0765   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -1.8366   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    2.0141   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    1.0332    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300   -1.3326   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    0.0021   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945    0.3347   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -0.8635    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -2.1934    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.0862    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    2.8318    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    1.2628    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.4190    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -0.8608    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.9792    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    2.6534   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    3.3616   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  1  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 11  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1742210

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.25
11 0.09
14 0.14
15 0.09
16 -0.3
23 0.1
39 0.15
4 0.12
40 0.15
6 -0.04
8 -0.05
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 12 13 hydrophobe
4 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
001A958200000002

>  <PUBCHEM_MMFF94_ENERGY>
46.4163

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18267593394391738052
10967382 1 18341050838451115973
10980938 120 18412544352959230207
11086676 242 18265057937857916504
11132069 177 18199745856151448042
11680986 33 18268148849558655970
12524768 44 18413108372412398655
12654215 9 18408595972365416316
12696612 119 18338243781033785495
13140716 1 18339925892064235577
13172582 1 18343300353368761979
13897977 150 18341047540164152431
14251711 518 18267578181691532442
14251717 144 18343011229329428495
144361 1 18343587356121214138
14817 1 15685282958361802344
15536298 74 18059856185908697272
15757776 16 18408878547001291716
15775835 57 18339365265867202708
15881359 60 17911762900143794924
16945 1 18199751521202917856
17990270 104 18341615862921278978
19930374 2 18049123895897020360
20645477 70 18341044203211895151
21501502 16 18338514119250351673
22721475 48 18341055094811308940
22802520 49 17483979081101391302
2334 1 18411983559148216625
23388829 49 18272089426655874677
23402539 116 18200589194840314046
23419403 2 14823931969885074319
23463225 33 18409732824422909352
2748010 2 18411134731813276837
2897 32 18268430328840708068
3060560 45 18272365390794094559
3286 77 16486964068821235870
528862 383 18338230591310493395
63268167 104 18342461473230703728
66348 1 18412265064258010252
7364860 26 18130222778186693208
81228 2 17977667511328224673

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.88
2.53
1.13
2.08
0.71
-0.16
-0.91
0.22
-0.87
0.15
0.08
-0.15
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
672.017

>  <PUBCHEM_SHAPE_VOLUME>
185.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
