51576
  -OEChem-04242410193D

 26 27  0     1  0  0  0  0  0999 V2000
    0.9942    0.3926   -0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -2.5756    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    1.8909   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    0.5742    0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.6023   -0.6980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3737    0.0100   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -1.5531    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -1.2862   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -1.0998    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    0.0082    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -0.8121    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    1.3939   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.2510    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    1.9550    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    1.1325    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.8229    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -2.1167   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -0.5713   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -1.6851   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -1.5712    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -1.8910   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    2.0644   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -0.8911    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    3.0324    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    1.5695    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    2.4622   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51576

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.71
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.65
4 -0.57
5 0.48
6 -0.14
7 0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000C97800000001

> <PUBCHEM_MMFF94_ENERGY>
38.9907

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18267308638043935736
10608611 8 18265333898276343517
10922049 32 18272095984891672142
11031198 65 16773796940060942429
11132069 177 18342176678418547865
122479 349 18271243940779195360
12251169 10 18186518787003644353
12346645 44 18410291406394551851
12382932 28 18340211782784219465
13549 16 10591770865644423139
14178342 30 17895209766142409819
14350558 41 10881404214048221840
14648413 74 17555468231974992991
14787075 74 17973163113042710875
14943859 89 17346877866598142082
15219456 202 18059866004087885207
15309172 13 17967807262785555290
15534591 1 18270395113560085550
15775835 57 18272931617812616233
15906896 17 18198339761205670118
16945 1 18338803428120556495
18186145 218 18340491075569195644
201361 129 18337674096518922834
20361792 2 14201408161678651727
20645477 56 17488739112009346224
21069387 34 14490764519652698113
21524375 3 18343862220979667190
21731228 192 18409731759292223186
23402539 116 18341039830439523455
23419403 2 14174912869022784095
25 1 15410900660257242126
276578 36 18410013221674065242
298252 57 17775563152179704782
305870 269 18335698291382929594
6333272 397 18334863856462306073
6338986 31 10231766560917763908
7364860 26 18125444111621096023
81228 2 16769822394342063647

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
6.14
2.05
1.13
0.24
0.17
0.45
-3.47
-1.77
0.04
-0.08
0.27
0.44
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.811

> <PUBCHEM_SHAPE_VOLUME>
167

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$