6440618
 OpenBabel05082101313D

 44 46  0  0  1  0  0  0  0  0999 V2000
    2.4333   -1.5760   -0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.2299   -0.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6823    1.3377    0.2776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9593    0.6443    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -0.8736    0.8415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0513   -0.7877    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.4653   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.7146   -0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5574    2.4292   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    1.0930   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.1838   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    2.4538   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    0.9926   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    1.0994    2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -3.1976   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.7806   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.5804    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -0.6815    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    1.7742    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -1.3528    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -0.4227    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -1.7837    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   -1.2149   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    0.2337   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -1.6832   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    3.3949   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    2.1839   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.4930   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.9923   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    3.2599   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.5993   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    0.9016   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    0.3621    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141    2.0346    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.5992    2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    0.8651    2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    2.1810    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -3.5676    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -3.7992   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399   -3.3851   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    1.5046   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    0.3066    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486   -1.1665    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.2666    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  1  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  6  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6440618

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.28
12 0.14
16 -0.14
17 0.49
18 0.06
2 0.14
41 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
006246AA00000002

>  <PUBCHEM_MMFF94_ENERGY>
92.1832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.366

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18046061833544076125
10948715 1 16342581613641524681
11132069 177 18411978031983930962
11578080 2 17842531197298441833
11680611 10 18195265509445304687
12202030 40 16154279453920950048
12251169 10 18343025467146144648
12382932 28 18410856551482475810
12423570 1 13109232466909004497
12553582 1 18260832588166955842
13024252 1 16950842496845841181
13140716 1 18335986449481668912
13172582 1 18268731436271294737
13571099 52 16271094695976492689
14617773 55 18197784499190317673
14817 1 11121342836880200245
15001771 113 18193553604242917175
15309172 13 18197224645829247713
15490181 8 17843995618016137429
15852999 172 17774737359028504607
15881359 60 18196640813829274780
16945 1 18339941319533975853
18927931 339 18041832901892894522
20525323 117 18201994465010264526
20871998 184 18118964689920229076
21452121 199 17619323833952185074
21501502 16 18263085585648814812
22112679 90 18339932613951713116
22344851 341 15252427319417926035
23184049 59 18267596710217195529
2334 1 18191595357006868704
23388829 49 18052818336564938348
23402539 116 18201427061502746629
23419403 2 17125588013135075261
23559900 14 18131357414853464396
23728640 28 17757522202530519962
2748010 2 17759529863249004100
34934 24 18334299790171192436
427121 178 16841955653182426483
4340502 62 17773051761107467249
53812654 72 18334849562885082591
5845 1 10625922444133171740
58807428 26 18126297332876015019
598444 67 17764886701164144990
69090 78 18269547265150725961
6992083 37 18410302401579550769
81228 2 18342170064126772462

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
4.75
2.69
1.53
4.34
0.5
-0.24
1.07
-1.77
-1.02
0.59
-0.56
-0.16
-1.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
777.344

>  <PUBCHEM_SHAPE_VOLUME>
207

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
