172844
 OpenBabel05082101313D

 37 38  0  0  1  0  0  0  0  0999 V2000
    1.3322   -0.9007    1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    0.7189   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    0.1601   -0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1904    1.4766   -0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2677   -1.0028   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -0.1294    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.2052   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    1.3906    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -0.9970   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    2.7622   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    0.0885    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -0.1224    0.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4464   -2.2694   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -1.0681    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056   -0.3124   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    1.5806   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -1.9601   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.9614   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.7805    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -0.7042    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -0.7892   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    0.8418   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    2.2036    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    1.5389    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    2.7822    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    2.8954   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    3.6351   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    0.0517    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    0.5347    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.5349   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -2.1853    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -3.0884    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -1.7498   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -1.6998    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    0.2528   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    0.3848    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -1.0148   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  6  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 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
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  1  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
172844

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
6
1
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 0.56
13 0.14
2 -0.56
28 0.15
5 0.14
6 0.28
7 0.28
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
6 1 2 3 6 7 12 rings
6 3 4 5 8 9 11 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>
1

>  <PUBCHEM_CONFORMER_ID>
0002A32C00000006

>  <PUBCHEM_MMFF94_ENERGY>
38.6872

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411131428962281881
11578080 2 17896856898279303885
11769659 78 18335413560889697194
12186901 62 18268995297671397300
12251169 10 18342745083075361273
124424 183 17060334089543481626
13024252 1 16877950395273915329
13288520 33 18413392025238306358
13581323 91 18343300345026610774
14993402 34 18410284792704163133
15219456 202 17488752159639911342
15375462 189 18187085065841491971
15653759 3 17846775200427494170
15775835 57 18265056842472717184
16945 1 18265320716657487945
17804303 29 18060702818399310851
18175812 5 17775562052583518441
18186145 218 17095801117661636271
19026448 4 17917989465099993282
19422 9 18410015467662470574
19868273 325 18410570678248465133
200 152 17894346687515378042
20645477 70 17832690654651509959
20871998 184 18201998811374646255
20871999 31 18334002896377550615
21061003 4 16558747923075972242
22094290 60 18412827954319292334
22112679 90 18338813289692658621
22445834 79 18187644635476439595
23236772 104 17895196536941803857
232386 152 18409454716990663943
23402539 116 18410851070845912182
23557571 272 18202287970048011508
23559900 14 18200591377073771830
2748010 2 18197192910527186201
449060 23 18333449820353696958
568465 68 16773801423801369863
7364860 26 17981321506252628105
77492 1 18040722450028210884

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.39
2.07
1.01
5.16
0.79
0.06
-3.02
-0.14
-1.77
-0.15
0.17
-0.06
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
601.147

>  <PUBCHEM_SHAPE_VOLUME>
170.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
