643723
 OpenBabel05082101313D

 55 56  0  0  1  0  0  0  0  0999 V2000
    1.1523   -2.8628    1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    0.3416    0.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9358   -0.1861   -0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2584   -0.8944    1.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0767    0.8709   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -2.2751    0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8029    1.3696    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -1.1956   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -2.1150   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    1.8551    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    2.4587    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    1.0475   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.6017    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    1.6687   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419    0.1357   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -3.2995    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -0.4247   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    0.3770   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.4977   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    1.1927    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    2.0396    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -0.7723    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -1.0059    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.8483    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.8433    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.8238   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -0.6879   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.7690   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -3.0959   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    2.6650    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    1.3332    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    3.0966    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    3.1127    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    1.8399   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.4161   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    1.6128   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.4055    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    0.2880    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    1.0191   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    2.3725   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561    2.2775   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -0.5064   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.8495   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -0.4904    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -3.0506   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -4.2795    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -3.4620    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -3.6919    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -1.0656   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -0.1457   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    0.1972   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    1.5250   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    1.1044    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532    2.5802    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414    2.2222   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  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 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  1  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  1  1  1  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
643723

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
13 0.14
17 -0.29
18 -0.14
19 0.14
20 -0.15
21 -0.3
48 0.4
49 0.15
53 0.15
54 0.15
55 0.15
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 21 hydrophobe
3 5 14 15 hydrophobe
6 2 3 4 6 8 9 rings
6 2 3 5 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009D28B00000006

>  <PUBCHEM_MMFF94_ENERGY>
101.0352

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.537

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18261122850303967045
10764073 3 16171091777084244489
10863032 1 18411133675335847950
10906281 52 17988098763378625160
10948715 1 18412825819346162263
1100329 8 18336824178648256322
12403259 415 18269564986296786592
12500047 106 18265334096029189088
12716301 132 18194112147755013650
12730499 353 18409738331441317385
12892183 10 13912319092594287653
13134695 92 17464232951788958023
13140716 1 18335135380063388107
13294875 104 18340750612064085322
13464514 151 18342179925461127673
13583140 156 15140949703915014301
14251751 93 18201147875522286327
14957384 54 17168411761737687452
15099037 51 18410014330055176414
15163728 17 17751954442892672308
16945 1 17916044484669918514
18186145 218 18408042896599817901
19765921 60 18413390930016442611
19784866 34 18411702058665303505
19784866 9 18335703780250744882
19862831 5 17418095416678282921
21421861 104 17978235958734114761
21524375 3 18409724097207924967
22182313 1 17699579348643696984
22393880 68 18130495388719975461
22907989 373 17832711549070520359
229495 10 16528957492918983700
23402539 116 18130787845912263364
23419403 2 17687234929113168371
23493267 7 17749679583446878376
23558518 356 18124587841387095351
23559900 14 18342180007925492080
23598291 2 17844236342712382997
238 59 18272077323332377221
25 1 18413672396197152327
2748010 2 17627241387614381392
3060560 45 17918268740462715396
350125 39 18193851554951688731
474 4 18334019376167292661
5895379 119 16913695389491614497
633830 44 18272928345258987893
6442390 28 18336556005575034291
7226269 152 18343301466456440320
7364860 26 18194398892530164347
81228 2 17614277092997634083
84936 182 18342173315606816081
9981440 41 16337194320071766520

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
7.34
3.09
1.54
5.43
1.93
-0.36
-5.61
-1.87
-0.11
0.81
-0.01
-0.24
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
865.732

>  <PUBCHEM_SHAPE_VOLUME>
246.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
