10144
  -OEChem-04182420293D

 30 34  0     0  0  0  0  0  0999 V2000
    1.3052   -2.7352    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -1.9317    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    2.3986    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    3.2196    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -0.5006   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    0.8865   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -0.9036   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.3704   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    1.3422   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    1.8860    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    0.0857    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -0.9213   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.4170   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    1.5198    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -2.2396   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    2.7148   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -3.0797    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.2423    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    3.5986   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -2.5710   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -1.5737    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.7318   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -3.0761   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.0950   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -3.6817   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -3.6824    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    0.5277    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    4.6704   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -3.6152   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -1.8322    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10144

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.4
11 0.09
12 0.08
13 -0.15
14 0.4
15 -0.15
16 -0.15
17 0.56
18 -0.15
19 0.16
2 -0.36
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.62
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 8 12 17 rings
6 4 6 9 10 16 19 rings
6 5 6 7 10 11 14 rings
6 5 6 8 9 12 13 rings
6 7 11 15 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000027A000000001

> <PUBCHEM_MMFF94_ENERGY>
68.3392

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.936

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17618757200062147482
10411042 1 18338798909826224999
10616163 171 18339365291631881135
10693767 8 17986679379344487454
10967382 1 17978228584159021030
1100329 8 18194403281965732873
11578080 2 17416660562651908553
11680986 33 18340757161462079736
12553582 1 18338804411684092742
13140716 1 17979073013457986673
138480 1 18410856585573195108
14178342 30 18340759399372403328
14223421 5 18337669823279631629
14790565 3 17688604074941446749
15042514 8 17977104552605715563
15442244 35 18411983533525950067
16945 1 18410855503225729189
193761 8 18410573998168553121
19591789 44 17545606007541872830
19930381 70 18121778593515507179
20028762 73 16687396581743202878
20510252 161 17405982960358207312
20645477 70 18119236510074306311
20739085 24 17757009048591549513
20775438 99 17620138422540772975
20905425 154 18341337772394622132
21267235 1 18267031720212629431
21421861 104 18261388983477953779
21501502 16 18410297990568853941
221490 88 18336271252863114715
23184049 29 18266458707134691086
2334 1 18338517434996388909
23366157 5 18113899403049246684
23419403 2 17536551357857626676
23559900 14 18339633525002690320
2748010 2 18339356340803985245
3084891 72 17617931440135514997
3091708 16 9284411974753246514
335352 9 18266459798114199029
350125 39 18265897037182159952
352729 6 17401204469611696078
394222 165 17247506393666467656
43471831 8 18049722120157945537
54173680 148 18050286960197754802
589210 1 18410292527518321893
7364860 26 18339362001470550570
7832392 63 18339643330523783859
81228 2 18125163736108352266
9709674 26 18337110176219929635

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
5.68
4.39
0.6
3.65
0.35
0
-1.85
0
-2.6
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.095

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$