4848549
  -OEChem-06191310273D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.8571    3.0180   -0.2572 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -2.0420   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    0.2625   -0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.7731   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -0.1338   -1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.5894   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    0.7241   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -0.8666   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -0.0308   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.6064   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -0.1844    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6358   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.0073    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -1.3549   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -0.0349    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.4664    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.0617    2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -0.5822   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -0.4087   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    2.7212    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -2.6728   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.0328    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -2.1663   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035    0.1817    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.5984    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -0.2399    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -0.7985    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    0.9432    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5301   -0.8012   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -0.4886   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4848549

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.38
10 0.5
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 0.16
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.24
30 0.15
4 -0.55
5 -0.62
6 0.09
7 0.12
8 0.54
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0049FBA500000001

> <PUBCHEM_MMFF94_ENERGY>
77.7719

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260275131434508450
11471102 20 18409728486975334990
12236239 1 17775568658775917719
12500047 106 16153421761810642219
12553582 1 18412268354535437412
13140716 1 18122621914992303352
13544653 18 18334579027269027156
13862211 1 18411130330020658454
13965767 371 16624383132584207489
14386348 63 17967818262022668730
15196674 1 18411135793092140108
15309172 13 18341898493328887086
15375358 24 17967530198834995408
15848702 151 17774730766143104630
16945 1 18410296943145641836
17357779 13 18335129882484046285
17862501 102 17561365084327687082
1813 80 18271824405387788508
200 152 18272646853202095535
20279233 1 17821450166179388162
20645477 70 18334854996440932358
21267235 1 18411706465618487662
221490 88 18047752882269852943
23175994 123 18186242840087940477
23184049 59 18341336664219134934
2334 1 17690279730830274356
23402539 116 18343014484624579390
23493267 7 17313095328616266585
23558518 356 17970636181750173536
23559900 14 16950279577463905202
26918003 58 17967812751864393066
2748010 2 18267300920557618428
2871803 45 18334573508494507982
3286 77 18188781690041019179
474 4 17700682128573105600
5104073 3 18267576906866526456
77492 1 17703795855329161165
81228 2 17970640592502511301

> <PUBCHEM_SHAPE_MULTIPOLES>
374.05
8.21
2.07
1.22
1.91
1.47
0.47
-2.62
-0.36
0.63
-0.22
-1.49
-0.14
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.762

> <PUBCHEM_SHAPE_VOLUME>
205.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$