3086255
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.0751   -0.9864    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    0.6644    0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7695   -0.6815   -0.4565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5895    0.7104    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -1.6139    0.3280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9815   -0.7844    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -1.0077   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127    1.7867   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.1114   -1.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1945    1.4993   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    1.2570   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    1.5643    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -2.9469   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -0.1685   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.2019    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    0.7979    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.6260    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.6514   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -1.8105    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -1.0901   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -0.9691    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -1.1310    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.9659   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    2.7471   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    1.8771   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.1186   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    2.2771   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    1.5826    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    1.1907   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    0.6974   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    2.3107   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    2.6073    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    1.1950    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.5494    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -3.5519    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -2.8072   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -3.5163   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.5955   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -1.1330   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    1.8116    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    0.6967    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718    0.6101    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  1  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  6  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3086255

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
3
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
14 0.06
15 0.45
16 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

>  <PUBCHEM_CONFORMER_ID>
002F17AF00000006

>  <PUBCHEM_MMFF94_ENERGY>
46.1109

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.359

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17561074817811397640
11132069 177 18408040697877125548
11543360 7 15625929916003030549
11578080 2 17606375864964942916
12077114 3 17895471427986818437
12251169 10 18410577313962245088
12382932 28 18410577253774596218
124424 183 17530963553613014237
12500047 106 18409719651911219312
12633257 1 18270951359217401016
12670545 47 17631719569514556984
12932764 1 17967827062521532060
13083527 12 17695049398774689654
13140716 1 18337680822474897833
13172582 1 18336558130992839333
13214271 11 18272364317473971076
13538477 17 18260274048944344862
13583140 156 17313110760592263469
13675066 3 17531248322871747832
13931106 250 18129933615487795431
14144814 61 18335144180445634654
14178342 30 18412550915901782826
14289901 80 16917064451826771932
15309172 13 18337680693894566393
15375462 189 17894634759920486768
15669948 3 18336274525670262582
15852999 172 18201719501066948447
16945 1 18338246972242115373
17804303 29 18196943180118062198
1813 80 17023469634477562606
18186145 218 18128829537945286269
200 152 18130780192544013495
20361792 2 16950278542176002108
20510252 161 18131360691269686553
20525323 117 18272652363418517055
20528008 55 18342730802272172180
20600515 1 18271819994894523820
20645476 183 17096959968552539598
212916 134 18200308793457533185
21339142 149 17703788107303072221
21452121 199 17694491950959496823
21501502 16 18192722360546415237
21501925 9 18337390560073863484
22112679 90 18261683669853246276
22445834 79 18186800292335438922
23184049 29 18194687196357117631
232386 152 18261962941622575318
2334 1 18121509204276035421
23388829 49 18194677305311250654
23402539 116 18272080617920427087
23419403 2 17694744774172303493
23463225 33 18259989275179621060
23557571 272 17988083408216173658
23559900 14 18270694086745309134
257057 1 17693933403500612887
2748010 2 18268721678036942325
296302 2 17561083600892982088
3071541 236 18410575085006340575
3286 77 14779848073408561101
34934 24 18187075144472468492
5706482 22 18410573951324748643
58807428 26 18265905665723719019
69090 78 18410009931882064799
6992083 37 18260555536584645085
7097593 13 18261105241180756858
74978 22 18408888472539045557
7615 1 18041846249907049222
77492 1 17822017540181142054
81228 2 18267879443888680271
90316 7 18187364298724500332

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.81
2.21
1.18
5.6
1.04
-0.12
-1.01
-1.9
-1.89
0.06
0.12
-0.24
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
656.376

>  <PUBCHEM_SHAPE_VOLUME>
190.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
