71102174
  -OEChem-05092406213D

 37 37  0     1  0  0  0  0  0999 V2000
   -3.2169    0.4131   -1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.2071    0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8814    1.1408   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -1.5436   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -0.0882    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    1.1255   -1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    1.2497    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    2.4323    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -2.6817    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -2.0534   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    0.1099   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.1774    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.2188   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -0.0682    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    0.1295    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -0.3180    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.3853   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    0.3362   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    2.0711   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    1.0163   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.1330    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    0.3721    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    1.3308    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    2.4778    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    3.3214    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    2.5231   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -2.9419    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -3.5818    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -2.3942    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -2.3740   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -2.9278   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -1.3058   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    0.2087   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -0.3318    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.1375    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    0.2129    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    0.4655   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71102174

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
9
17
8
10
15
7
16
2
4
6
13
3
5
11
14
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
2 0.14
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
5 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 4 9 10 hydrophobe
4 3 6 7 8 hydrophobe
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
9

> <PUBCHEM_CONFORMER_ID>
043CEEDE00000001

> <PUBCHEM_MMFF94_ENERGY>
55.1441

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337673117588067468
107287 299 18261973919221217583
11031198 65 18335430087823514997
12326174 3 18340216197752162706
12423570 1 14798777463297926890
13134695 92 18264754481460169676
13538477 17 16773803563053467627
13839132 238 17022901259193969125
13898156 1 16988289676876190763
14181834 199 18269826549989781390
14817 1 15597874571218547538
15219456 202 17967535661790796211
15309172 13 18265057010234962904
15775835 57 18339922748348556676
15852999 172 18187352272646844387
16945 1 18408604789917502608
17954114 43 18341061803682081718
18186145 218 18059020604385091860
19049666 15 17823414899084896905
19786989 88 18115601459696491097
20361792 2 17982177716388676854
20645464 45 17530962492956402753
20645476 183 17561093492656124693
20711985 344 17114393537381487686
21061003 4 18050017596791760554
21524375 3 18196374947022076424
21947302 44 18259704471545253081
22112679 90 17274547520451013938
22802520 49 17604718737785237277
23419403 2 16377430604862168122
23526113 38 17460318741580092882
23557571 272 16878524443554575227
23598291 2 17701000759290190497
2748010 2 17385727963399282203
3060560 45 18270951448942332428
430814 3 17917162704869202726
4369600 1 16702012127690596930
528862 383 18343309149435481883
68419 9 17203337662858013603
7364860 26 17917441869348784426
77492 1 17489588943780914971
81228 2 17185602858346013338
88987 49 15791736291204801055

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.71
2.25
1.67
2.29
0.88
-0.22
-1.2
-0.17
-2.38
0
0.72
0.14
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.993

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$