14403
  -OEChem-05042411113D

 35 39  0     1  0  0  0  0  0999 V2000
    3.4307    1.1275    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -0.6280   -0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.7411    0.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    3.0816   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -1.7756   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -3.1733    0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -1.1972    0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5559   -0.2227    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.2458    0.5692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1907   -0.4200    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    0.6711    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.0610    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.3941   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    1.4247   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -2.0597   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -0.8656    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    1.9661    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    0.6207   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    2.1669    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -0.7980   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -1.6897   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -2.0301    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    4.3331   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.7518    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.3206    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    1.9788   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    2.1361    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -2.8721   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599    0.7363   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    0.8935    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    3.1253    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -2.1113   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    5.1044   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    4.5625    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    4.4038   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.08
11 0.03
12 0.08
13 -0.17
14 0.14
15 -0.29
16 0.03
17 0.08
18 0.06
19 -0.15
2 -0.36
20 0.49
21 -0.07
22 0.71
23 0.28
28 0.15
3 -0.23
31 0.15
32 0.15
4 -0.36
5 -0.57
6 -0.57
7 0.28
8 -0.14
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 9 12 rings
5 13 14 16 18 20 rings
5 2 7 9 15 21 rings
6 3 10 11 13 16 22 rings
6 8 10 11 12 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000384300000001

> <PUBCHEM_MMFF94_ENERGY>
81.2166

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.496

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18051664709230435786
10411042 1 18410293635915510739
10498660 4 18335415708204208814
10693767 8 18057017161525024615
10967382 1 18337668732205035681
11578080 2 17201608152505942585
11680986 33 18267020755186996593
116883 192 18340208501307768996
12173636 292 17976817580397907380
12236239 1 17530964653620585562
12403259 226 18342452595776116912
12553582 1 18409721855108109994
12788726 201 18263362495328549760
12954195 1 18053954944094229900
13140716 1 18336818788468736578
13583140 156 14404330664440943194
138480 1 15096204618339811641
14022347 108 18261110751196250594
14790565 3 17979083686584592673
14866123 147 17838343973303394891
14955137 171 18264230074838811529
15196674 1 18410853269758150969
15536298 74 18342172293161739890
16752209 62 18192425260584079232
16945 1 18337386024841606584
17357779 13 18339629058231746404
17492 89 18124312972134240431
17804303 29 18408887356211369895
19141452 34 18202845461435700791
19591789 44 17547015121892644225
200 152 17632856416966171146
20028762 73 18201155572542284191
20510252 161 18198055881105107616
20775438 99 17049031334155860087
20905425 154 17981324491065209351
21029758 11 18411412921583039637
21267235 1 18410299124456447195
21285901 2 18201160927537307526
221357 26 18410004451757002895
221490 88 18191592067009406531
2334 1 18265049313389506074
23366157 5 17680699638155903113
23402539 116 18342166748485736743
23557571 272 18412829066926812142
23559900 14 18341609343773113344
2748010 2 18338791320591736392
314173 41 18336266854842756498
335352 9 18410291394227074909
34934 24 18337944684059460618
5104073 3 18411979165327855179
59755656 215 18265330608716120813
7364860 26 18122624126236160097
81228 2 18335426712248447376
9709674 26 18266176317414667203
9981440 41 17113247301047384689

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
8.13
3.65
0.74
0.51
2.83
-0.06
-4.17
-1.19
-1.17
-0.24
0.42
-0.12
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.486

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$