164946934
  -OEChem-07222408043D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.7857   -0.9037   -0.4881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.4479   -1.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -2.3013   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.0884    0.7264 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0943   -0.5102   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    0.7484   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -1.4542    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    1.0628   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -1.1398    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.1188   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.1180    2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    1.3090    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    0.4411    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    2.3949   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559    0.7116    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    1.4954   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -2.4404    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.0475   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -1.8861    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -1.1811    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    0.4266    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.2485    2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    3.3585   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.9516    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  3  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164946934

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.45
10 0.07
11 0.36
12 0.13
13 -0.07
14 -0.18
15 -0.18
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
23 0.18
24 0.18
3 -0.65
4 -0.62
5 -0.01
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
09D4E3F600000001

> <PUBCHEM_MMFF94_ENERGY>
19.2892

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411699889949522412
12138202 97 16988557979256653183
12251169 10 18260554436882931093
124424 183 16878208836340894134
12491281 212 18408037390372492955
12500047 106 18342451521955087144
12633257 1 16733281074691495849
12892183 10 17532666637264000697
13024252 1 14851877076276539031
13214271 11 18114186328017585712
13296909 8 18341612663128451917
13675066 3 18409457977097668720
14178342 30 18334571369448151818
14897335 6 18340764849521845037
15309172 13 18114178661791255594
15775835 57 18201157663615421561
16945 1 18336552702064513062
18186145 218 17917723413429950720
18534176 82 15769771368764845647
200 152 18264198283227441095
20112054 13 18334016068736253056
20279233 1 16298380253835446714
20281475 54 18260827129369115174
20645477 56 18272094893743086537
21524375 3 18057317293664932293
2306618 200 17895182355239237383
23380061 127 18200872988708831310
23402539 116 18129935806163540527
23557571 272 16486975154041694855
23559900 14 18131344246579012016
27216 239 18260832600645857857
2748010 2 17683232573928226076
305870 269 18337955588733817026
42627469 27 18343591754368172106
568465 68 17677634066751472328
633830 44 18259709995495577822

> <PUBCHEM_SHAPE_MULTIPOLES>
295.82
7.25
1.89
1.21
7.27
0.06
0.3
3.26
1.04
-1.58
-0.13
-1.07
-0.14
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.08

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
