4789490
  -OEChem-05092412503D

 35 37  0     0  0  0  0  0  0999 V2000
   -4.4349    2.2963    0.5774 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -2.0371    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -2.0166   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -1.7897    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -1.4583    0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -0.5627    0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.9101    0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.3680    0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -3.1643    0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230    0.1434    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -0.9244    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.3554    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.7429   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    0.0843   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610    0.2322   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -0.9359   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    1.1263   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -0.3365   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.4178   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    2.2871    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    0.6208   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    2.3752    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358    1.9766    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -2.4491    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992   -0.7238   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.2937    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425    0.9303   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163   -1.3883   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.7674   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -3.3775    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -3.3824   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7039    3.1309    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010    0.3107   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    3.4314    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240    2.7221    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4789490

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
16
18
14
17
9
5
10
4
13
12
11
6
15
3
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.53
11 0.56
12 0.63
13 -0.05
14 0.09
15 -0.15
16 0.54
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.11
21 -0.15
22 -0.15
23 -0.15
24 0.4
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.36
31 0.36
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.11
5 -0.47
6 -0.41
7 -0.45
8 -0.45
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 9 donor
5 1 13 15 17 20 rings
6 14 18 19 21 22 23 rings
6 4 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
7

> <PUBCHEM_CONFORMER_ID>
004914F200000001

> <PUBCHEM_MMFF94_ENERGY>
68.1434

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.289

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113624486703797369
10014705 185 18409450305906406363
10050765 1 18409729530569135227
10411042 1 17761212516163602163
10595046 47 18272084977053717461
10835480 77 18342453803089779792
12107183 9 18262790749831018418
12760667 363 9583515426156721589
12788726 201 17702948024115775313
13167372 99 18409446982076472944
14528608 73 18342736308230341693
14790565 3 18268151951126690393
15183329 4 18342176652707091408
15196674 1 18410013277756566288
15778101 99 18408888446795465979
18608769 82 18338801225741545083
19427546 20 18339077211475887719
20157964 124 18341895160660891558
20281389 69 18113334180678369741
20645477 56 18333732407489307047
20715895 44 18410856555904270856
21033648 144 18187357702134405199
21033648 29 18269265919682599568
21150785 3 17774998003756721221
21236236 1 18410574024571418099
21298829 104 18410859832574661693
21304253 335 18261117373919913100
21859007 373 17460018592322463132
23559900 14 18272362126608646833
2838139 119 18411695482727683413
300161 21 18408601457191549450
3004659 81 18341612552118964626
335352 9 18410858733974747814
3472631 163 18410012143642470878
34797466 226 17846506940833103469
351380 3 10159694690007818781
3545911 37 18410294709562057948
4073 2 18113904905229504930
465052 167 10809341131743742296
5104073 3 18113056025769551354
543368 44 18411698777700952165
59682541 35 18187379718822508481
5969126 39 18196649825420508071
59755656 215 18411987927926269212
6327066 14 18336541626071896053
636775 72 18342171185419978384
7970288 3 9367046853803592689

> <PUBCHEM_SHAPE_MULTIPOLES>
435.55
17.96
2.81
0.69
6.15
0.51
0.03
-12.51
1.93
-0.81
-0.2
-0.27
-0.05
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.46

> <PUBCHEM_SHAPE_VOLUME>
240.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$