90586
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -2.0429   -0.7410   -0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -0.8453   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    0.6517   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    1.5710    0.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3069   -1.2684   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -0.3582    0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5211    1.1040   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.6821   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -1.1174    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    3.0185   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    0.0539    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.3868   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    0.7804   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.9746   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.5425    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -2.3048   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -1.2717   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -0.4789    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    1.7717    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    1.2560   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -2.7523   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -1.5310   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -1.4087   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -2.1810    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.8404    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -0.5584    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    3.1240   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    3.6831    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    3.3649    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -0.0508    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    1.1080    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2210    0.2061    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.2856   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -1.4434    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
90586

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
6
7
8
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
11 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000161DA00000003

>  <PUBCHEM_MMFF94_ENERGY>
29.3552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122626312469368500
10130415 120 18260546680356682555
10219947 1 18272373048820983591
10980938 120 18340206409521617133
11471102 20 18410291424012251453
12346645 6 18341611576660098589
12423570 1 10946936426019434498
12725867 57 18272371940893195756
12932764 1 17822005424268485743
13380535 76 18121496027300449408
13380536 305 18339648935377139775
14251717 144 18412541041993262247
14252887 29 18342178843008374706
14344429 50 18333731333763320255
14648413 74 18266185108990825347
14817 1 17108981840075974696
14993402 34 18343310257526468943
161256 15 18407757044998918837
16945 1 18268166411938268692
17041 50 18410012096440080613
17990270 104 18411984701598987315
18186145 218 18186518804916814367
20339313 130 18342185440062095971
20559304 39 18272371992406566017
20606313 2 18410854369522973365
20645477 70 18338513144867632743
20653091 64 18409451396680419737
20708731 107 18411144674715191261
20711985 344 17976548204127239208
20871998 22 18341331072393475982
21524375 3 17688301708905743420
23402539 116 18269270167110089798
23419403 2 17681231626133102148
23552423 10 18266740371131939933
241688 4 18195817262703906504
2748010 2 18267855099802796796
528862 383 18337385062384024649
7364860 26 18271246130985818736
81228 2 17906731401844191016
81539 233 18044371853606701501

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.16
2.34
0.91
7.13
2.03
-0.21
-2.07
0.3
-1.81
0.21
-0.53
-0.3
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.866

>  <PUBCHEM_SHAPE_VOLUME>
148

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
