6623
  -OEChem-04252407343D

 33 34  0     0  0  0  0  0  0999 V2000
   -4.6727    1.7597    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    1.7341   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -1.3899   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.5160    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -0.5641   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -2.3587    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -2.3626   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    0.3329    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    0.3250   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -0.6691   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -0.6812    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.1115    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.0973   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    0.1096   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.0911    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.9999    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.9805   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -3.0984    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -1.8287    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.9165    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -2.9802   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -3.0575   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.8360   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.4336    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.4367   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -1.3369   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -1.3571    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    1.8023    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    1.7871   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.0196   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -0.0041    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    2.3170    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    2.2917   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 32  1  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6623

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
2 -0.53
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.29
30 0.15
31 0.15
32 0.45
33 0.45
4 -0.14
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
3 3 6 7 hydrophobe
6 4 8 10 12 14 16 rings
6 5 9 11 13 15 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>
3

> <PUBCHEM_CONFORMER_ID>
000019DF00000001

> <PUBCHEM_MMFF94_ENERGY>
64.1206

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18265052440146906875
10498660 4 17846494807956907777
10618630 7 8862950471944920352
11046707 91 8574440819802817220
11640471 11 18410569587104953028
12138202 97 17632297942700988494
12251169 10 15719115772587467277
12491281 212 18341893034625719138
12633257 1 15647059291015153984
12788726 201 18049710021441717058
12892183 10 15719384001885322888
13571099 52 18261397711031002503
13764800 53 18340221781019704851
14251764 38 17758668950351880149
14739800 52 17985806350554812304
15061688 2 18410575084673810317
15309172 13 17822005415182549066
15342168 16 18187090559068058613
15375462 189 9295287269996453078
15534591 1 18337673126062282338
15653759 3 15068339003624658237
15775835 57 18410853261110395364
15906896 17 18264490774389428130
16945 1 17917141818369727011
17357779 13 13899614313340361589
1741750 31 18337674225716062138
17804303 29 12829490320433961629
1813 80 17692251833473259110
18186145 218 18334012757179395950
19765921 60 18411697656461014379
19868273 293 17988923409424780430
20291156 8 9223230745321134917
20361792 2 9943803365827786299
204376 136 18186802491163379179
20645476 183 18339358668581405150
20671657 53 12751245791825749096
20871999 31 16988551447065141829
21499 59 18412825772344063143
21524375 3 18410855460138945163
21713013 43 13758065299356720749
21731228 192 17894352193594983955
23184049 59 17894627041684797236
23402539 116 17774993601125170188
23557571 272 16557885966252971863
23559900 14 17561366193283564332
298252 57 18202560691760254914
3472631 163 18202563986327517557
4028521 119 17846780714954732865
4340502 62 18114473262852369283
474 4 18336547123060049707
633830 44 18410010996606913815
7364860 26 17700693965181141591
83771 10 9223230749695054610
94968 8 10663806477749826557
9981440 41 18128808828214612290

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.28
2.04
1.32
0.26
0.87
0
-5.89
0
-0.06
0
0
0.27
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.212

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$