162002
 OpenBabel05082101313D

 44 46  0  0  1  0  0  0  0  0999 V2000
   -2.6994   -0.6127   -0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    1.2613   -0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.6191    0.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2796   -0.7386   -0.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2421   -1.6674    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.6729    1.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6275    0.2358    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.0647    0.2653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3002    1.6222   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.2141    0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7550   -1.1402   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.2034   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    1.0573   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -2.7865    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.3961   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.5479    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    1.1354    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    0.0532   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.5653   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -1.2241    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    1.1120    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -0.3190    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.7817    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.9294   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    2.5299    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -1.7968   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -1.6383    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    0.1186   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    0.6149   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    1.9137   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    0.4616   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -3.3851    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -3.4701    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -2.4037    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -3.1137   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -2.9550   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.7215   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    2.9020   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    3.1432    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    2.7454    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    2.0153    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.5885    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.5572    2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -0.6859   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  1  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10  1  1  6  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  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
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162002

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
18 0.66
2 -0.57
44 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 5 14 15 hydrophobe
5 3 4 8 11 12 rings
8 3 4 5 6 7 9 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000278D200000001

>  <PUBCHEM_MMFF94_ENERGY>
92.1044

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.35

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 10303826388111916852
10863032 1 18342459291366276878
10948715 1 18336823199078363308
10967382 1 18410576188670199108
11578080 2 13120245381478797487
12138202 97 18199187484743947054
12423570 1 14296080669542689627
12491281 212 18270415973952712568
12532896 13 18263074582137846170
12592029 89 18334011688001525787
12730499 353 18260834757315195097
13140716 1 18408893952959305650
13380535 76 18269556203526236592
13464514 151 18044659698225516885
144361 1 18342457096717356690
14787075 74 17983572202539104683
14817 1 14544792033728383066
15309172 13 18335710458919706201
15490181 7 18336256886439816822
15775835 57 18335421257307347086
15852999 172 18270398429348704202
16752209 62 16629388144243002037
16945 1 18262526879202138354
18186145 218 18272100387085398804
19422 9 17632584811913815045
200 152 17775284949952113028
20510252 161 18052261983465032131
20525323 117 17906169904006154564
20645476 183 17459201827161233526
20645477 70 18341890728470887671
21501502 16 17975975362927633525
21524375 3 18411419535647870832
22182313 1 18193576664144031302
22344851 341 18339916116908768578
2334 1 18193565681849144026
23402539 116 18339911710467196364
23419403 2 17406895808175383638
23493267 7 16660942009913432160
23559900 14 18130509725832388528
238 59 17976226116008714005
25 1 18337118873211569330
2748010 2 18191044458668506434
296302 2 16298390170883206924
3060560 45 18410004416769530111
3286 77 17775278340261117024
353137 74 18343865524078536873
474 4 18410017645332676825
528886 8 18409728456414750107
5845 1 7852171481024284294
633830 44 18201171991557982981
69090 78 18339357569269990524
7364860 26 18191014604250728666
81228 2 17759532457398961466
84936 182 18272365364998254793

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
5.23
2.51
1.21
1.92
0.93
0.27
-2.44
-1.29
-1.02
0.04
0.27
0.07
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
764.647

>  <PUBCHEM_SHAPE_VOLUME>
203.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
