24521
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.3588    0.0218    0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    2.0032   -0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057   -0.5325    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -1.7734    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.8722   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -0.0940   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    1.1512   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    0.0140   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    1.1724   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    0.9882    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -1.2797   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    0.8847    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -1.3829   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -0.3007    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    0.2043    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -2.2166    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -1.5234    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -2.5270    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -1.3995   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.0181   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -1.5079   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.9414   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.1503   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    1.9233    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -2.1335   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    1.7255    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450   -2.3059   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273   -0.3816    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  3  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24521

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
5
7
8
15
10
11
6
3
12
4
1
14
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.28
6 0.03
7 0.71
8 -0.18
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00005FC900000005

>  <PUBCHEM_MMFF94_ENERGY>
38.2737

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271800225075371847
10130415 120 18272370866861481408
10465860 250 17489581247257523769
10498660 4 8070027774422899278
10616163 171 18198063787960687886
12346177 29 18131338696900334759
12932764 1 17603856810752682141
13167823 11 18411982489880623527
13675066 3 17561079185450090035
14004511 7 18130791135830578569
14144814 61 18342460382578165753
14252887 29 18059858338125266466
14325111 11 18340770433253798697
15239191 94 18408321098795669963
15375462 189 18114458955541158018
15442244 35 18410575063194010984
15536298 74 18341330075950448976
15669948 3 17916304029532962631
177051 138 18202846564740830462
17804303 29 18343867705879874449
17834072 33 18341617057407717956
17834072 8 18410572851754968989
18186145 218 17749102322651863833
19422 9 18410293644294065521
20279233 1 15769777961529140925
20281475 54 18333729130408219566
20645477 70 18411420643591450710
21501925 9 18342731931916947944
22485316 2 18409163299138224072
2255824 54 18260551164618972532
22646028 1 18411133632407027131
22646028 28 18412543227751762083
23402539 116 17917983954957964157
23463225 33 18411981360061404255
23559900 14 17846782909967831792
3060560 45 14129059214534696818
32948 21 17531798057194884573
42 15 18202563968809310635
5104073 3 18342741849233812123
522135 26 18113338613226810060
573450 72 18202560675049436131
58051976 100 18409168813997746511
633830 44 17095239224660696145
7364860 26 18200030780446314024
77779 3 18410577318309985825
9709674 26 18269278022262428111

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.21
1.73
0.89
0.39
0.09
0.06
-2.85
-0.36
-0.72
0.03
-0.72
-0.22
-0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.763

>  <PUBCHEM_SHAPE_VOLUME>
160.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
