6604869
  -OEChem-05062409123D

 25 24  0     1  0  0  0  0  0999 V2000
    2.5741    0.3742    0.0285 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.1492    0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.2577    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.9038   -1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173    0.8912   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    1.7747    0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.9682    1.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -1.2439    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.1228   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.8089    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -0.6468    0.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1245   -1.3533   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    0.7932   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -1.5618    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -1.9935   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.6278    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -1.3047   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.9101   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.9160   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -2.4282   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -0.3860    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.9349    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    0.8919    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    2.2102    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    1.8231   -1.2751 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  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604869

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
32
9
27
12
14
17
16
18
20
25
24
13
10
22
15
8
31
5
28
3
2
19
30
11
26
21
6
7
4
29
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.24
10 -0.29
11 0.47
12 0.14
13 0.66
16 0.15
2 -0.77
21 0.36
22 0.36
23 0.5
24 0.5
25 0.5
3 -0.77
4 -0.7
5 -0.65
6 -0.57
7 -0.99
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 5 6 13 anion
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0064C84500000001

> <PUBCHEM_MMFF94_ENERGY>
-14.364

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.841

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18040718081999017430
124424 183 18336539426668767282
12897270 3 17988637480656518205
12932764 1 18343588472654793066
13296909 8 17458060482462297831
13839132 238 18262246508116516143
14128692 85 9583227366704904906
15775835 57 18130780161835780772
16945 1 18343024414610170554
19973954 147 18335711481222051819
20711983 171 18040722484556767356
21028194 46 18413111683979896498
230 275 18409172082293687910
23211744 41 18340778069616363539
23402539 116 18335410301463271735
23419403 2 16541246734751791074
23557571 272 18338817670759767087
305870 269 18334568010862919066
81228 2 17483671582770511326

> <PUBCHEM_SHAPE_MULTIPOLES>
237.06
5.58
1.59
1.28
0.85
0.14
-0.28
1.7
0.47
-0.19
-0.14
-0.13
-0.18
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.363

> <PUBCHEM_SHAPE_VOLUME>
148.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$