443638
  -OEChem-05072411473D

 34 36  0     1  0  0  0  0  0999 V2000
    0.0458    0.7993   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -2.8816    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -1.8441   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    2.8908    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1962    0.6061    0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.6188    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.3480   -0.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2348   -1.8828   -0.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0422   -0.6152   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    0.6352   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.0933   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.6609   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.8088    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -0.0191   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.0675    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    0.5128    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    1.7465    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090    0.2165   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    0.3028    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    0.3774    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.5182    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -2.4869   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -0.4457   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -2.2613   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    2.7704    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.1423   -2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    0.0247    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -2.4844    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    0.4745    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    0.2721   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    0.4298    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -1.6729   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    3.6504    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    0.6263   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443638

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.08
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.68
20 0.08
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
7 0.42
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0006C4F600000001

> <PUBCHEM_MMFF94_ENERGY>
59.4983

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968106269713260275
10411042 1 17906453221540614390
11471102 20 18410291398094806462
11796584 16 14907905963823890524
12107183 9 17622171157410076321
12236239 1 17918273134920965159
12390115 104 18050018980261762188
12403259 415 18040431071099723493
12616971 3 18202278083317944599
12644460 14 18334572412987931410
12730499 353 18261117365720537115
13009979 54 17415001236175791042
13140716 1 18336262444359976962
13167372 99 18201164231137778457
13631057 29 17983848167368791383
13675066 3 17967253117520209597
13760787 5 18343860009461971629
13955234 65 18335416829439178122
14386348 63 17603592894077044211
14739800 52 17060040597897130800
14848178 96 18128249198002359568
15196674 1 18339080492187056967
15342168 16 18263086680813078852
15375358 24 17967248698225663305
15475509 35 16588291749549622176
16945 1 18337103484818819678
17834072 33 18272931639820261103
1813 80 17699017188722120254
18186145 218 18412547630372659716
19784866 34 18341046427630687184
200 152 18273209786276256573
20157964 124 18410854344275551869
20279233 1 17749114370351750723
204376 136 18336265755235981687
20612939 158 18413671305323107524
20645477 70 18412261705509507390
21033648 29 17821717334709830413
21033650 10 15266524892363112818
21065201 7 15936692558457730171
21267235 1 18340775823496004958
22854114 59 18333733528749973853
23402539 116 16200142176123865469
23402655 69 18130504240394319300
23557571 272 16733265643100368023
23559900 14 16661203624930087779
25 1 18340205288698429886
335352 9 18411420635940214244
33824 294 18334857203695173122
34797466 226 14620511280775710713
42630746 31 18412261731347707270
4340502 62 18334303076264045451
4409770 3 15678896371809988839
474 4 18412825823656953840
5104073 3 18336261340036300763
542803 24 17846500322905509429
602551 16 16226058828730895219
6034566 193 17683536395689168140
633830 44 18272657860892039252
77492 1 17774999064434294967
8272917 22 18341615888622556679
9981440 41 16837099397748070168
9999458 23 18334014986779203582

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.81
2.18
0.95
8.83
0.29
-0.04
-3.88
0.53
-3.71
0.27
1.11
0.01
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.557

> <PUBCHEM_SHAPE_VOLUME>
205

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$