129735016
  -OEChem-04012005513D

 22 24  0     0  0  0  0  0  0999 V2000
    3.0242   -0.6740   -0.0067 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -1.4629   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.8608    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296    2.6412   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    3.0643    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.8997   -1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.9281    1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    1.5743   -0.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.8234   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.4951   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.2600    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.7584    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    1.9211    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.1355    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225    0.0123    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -2.3713    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -1.3023    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -2.9825   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    0.8236    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -3.3911    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -1.4940    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    2.8707   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129735016

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.67
10 0.05
11 0.12
12 0.09
13 0.62
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.26
20 0.15
21 0.15
22 0.4
3 -0.26
4 -0.44
5 -0.57
6 -0.65
7 -0.65
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
07BB996800000001

> <PUBCHEM_MMFF94_ENERGY>
47.7194

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.569

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124567844890083522
10967382 1 17906452486794257763
10989021 7 18339926046925507963
11132069 177 18343300353479564275
11543360 7 15647339700882140747
11578080 2 17387380576599787236
11680986 33 18049163568778692515
12032990 46 18412270557389709367
12553582 1 18410015454857001715
13140716 1 18338799047596838707
13538477 17 18116712911723623082
14790565 3 18123486976935292113
15042514 8 18192713349662830203
15375462 189 18113616781036862603
15442244 35 18339927116483024155
15536298 74 18199189670687050384
15848700 24 18272085023866094535
16752209 62 18336256834773738587
16945 1 18410855447364715631
17804303 29 18341897393685098243
193761 8 18338797935084510881
19591789 44 17260201994775268233
19868273 325 18409733954062546918
20510252 161 18272087141416820896
20645477 70 18051125097607391847
20871998 184 18201434748866511094
21029758 27 18260844703953212757
21267235 1 18337963375446415971
21296965 67 18411699923813356195
21501502 16 18194967572254652111
221490 88 17903643221822344227
22721475 48 18411140276763580003
22802520 49 17914904123460698798
23184049 29 18338231664862426240
2334 1 17978228593028673379
23366157 5 17897721209039513988
23402539 116 18270102553077930111
23419403 2 17700661139004515897
23463225 33 18337953522938677263
23557571 272 18272376347978021380
23559900 14 18126848197461709382
2748010 2 18340197587352732212
3071541 250 18266472081541349765
3091708 16 9279642293380915809
335352 9 18410855434848962357
34934 24 18195802096831453734
352729 6 17761769564150268419
427121 178 15979805440348799225
54173680 148 18338516322526084226
5902787 121 18263637519116876866
7364860 26 18054231213101326016
77492 1 17604154722854142594
81228 2 18339933605904334474
8809292 202 18261677068457285947

> <PUBCHEM_SHAPE_MULTIPOLES>
313.5
5.68
2.82
0.73
1.6
1.77
0
-3.07
-0.01
-0.91
0
0.52
-0.19
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.049

> <PUBCHEM_SHAPE_VOLUME>
169.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
