637863
  -OEChem-05072400363D

 27 29  0     1  0  0  0  0  0999 V2000
    0.5125    1.9327    0.0289 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    2.3786    1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    2.6696   -1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.7117    0.1199 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0989    1.6568   -0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    0.5698    0.2559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1549    0.2933   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -1.8074   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -1.1483    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -0.8312    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    0.2806    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -2.0924    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.1541   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -2.2339   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -1.1106   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.8333    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    0.3657   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.9813    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -2.6115    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -2.2156   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -1.1814    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.6388   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    1.6884   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -3.0057    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    1.0286   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -3.2264   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -1.2211   -0.1108 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  5  1  0  0  0  0
  1 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637863

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.45
10 0.1
11 -0.01
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.65
23 0.42
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
4 -0.84
5 -0.91
6 0.72
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0009BBA700000001

> <PUBCHEM_MMFF94_ENERGY>
33.6193

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266178507531178215
11132069 177 18411692162955275466
11471102 20 18409725184166804287
12382932 28 18269835324286051266
13132413 78 18411984645822409028
13140716 1 18050566540888276987
14648413 74 18261675999057414705
14817 1 16197921046165317288
15001771 113 18268156365877907616
16945 1 18335145292794652631
17990270 104 18335980956081372955
193761 8 17761775469799268394
19591789 44 17183641320785298798
19868273 325 18265053535416314934
20201158 50 18409164394233915971
20510252 161 17982444902283026362
20559304 39 18339646749312645531
20588541 1 18410292475904900275
20645477 70 18190734431313935271
22721475 48 18409733949846817695
22802520 49 17625830365971680918
2334 1 17689998259642193671
23402539 116 18124862482865408711
23419403 2 17981567595078384464
23463225 33 18409449150497056046
23552423 10 18265051508418623999
23557571 272 18127699231898130054
23559900 14 17980752745921021058
241688 4 18192150395440620520
2748010 2 18267017263088661822
3071541 158 18334574654834096845
353137 74 17975411322020831666
5493415 88 18410008857771170563
63268167 104 18411704313359519227
7364860 26 18270398428847576657
81228 2 17979082586998326034
8809292 202 18191311476685507282

> <PUBCHEM_SHAPE_MULTIPOLES>
290.84
4.55
2.88
0.78
1.56
1.05
-0.08
-2.22
0.25
-0.88
0.04
-0.06
0.39
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.064

> <PUBCHEM_SHAPE_VOLUME>
162.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$