21492325
  -OEChem-05072401203D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.7488    1.2036    0.0929 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -3.4475   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    1.8571   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    0.6282    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    2.1739    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    0.6317   -0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.0795   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -1.0432   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.1217    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -0.8422   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    1.3701   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -2.3338    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.4472   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -1.4112    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    1.5510   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -2.5152    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    1.7722    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.6928   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    2.2776   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -1.5986    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    2.5663   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -3.5129    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -0.2056   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -4.2410    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    1.9347    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    2.6782   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    1.6178    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    2.6930   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21492325

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.49
10 -0.15
11 -0.15
12 0.08
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 0.37
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.4
24 0.45
28 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.87
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0147F26500000001

> <PUBCHEM_MMFF94_ENERGY>
56.8923

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18055052506487882024
10411042 1 17186159211589084966
10493431 412 18412552019687279145
10608611 8 18198623431332350144
10967382 1 18338519642409054034
11680986 33 18337403629591332163
12173636 292 18411418440336635412
12390115 104 18198926849128353040
13140716 1 18337393734266101322
13380535 76 18409449180693643955
13583140 156 16805869771379129848
14614273 12 18333446551978134149
15042514 8 17976544132646858234
15309172 13 18408890624275553656
16945 1 18050005484914998127
1741750 31 18412544340496380128
18186145 218 18340774749796216684
193761 8 18410577245264406491
19591789 44 18338524010665483998
204376 136 18409732863093666672
20510252 161 18199191861294425530
20645477 56 18338802324751921592
20671657 1 18195533592740795278
20711985 365 18121783000014581956
212916 134 18271506672718956944
21524375 3 18335421270192326787
2334 1 18410294726678831422
23402539 116 18054502775510153007
23419403 2 16756575117594223328
23557571 272 18055368078750882556
23559900 14 18272375287511625836
238 59 17611991955779543357
25 1 18338797810340113669
257057 1 17260463098690763894
2748010 2 18338529568289835606
305870 269 18335981986968514986
3071541 12 18124320393636631050
3091708 16 9121756808683225594
350125 39 18193563487047308113
43471831 8 18408040714888709482
53812653 166 18413670227281008984
54173680 148 17905328777474067770
5939293 188 17474950926505696051
633830 44 18058736792719488084
69090 78 18410571812061627109
6992083 37 18041845128847206012
7364860 26 18196937664762790934
81228 2 17833541680270479947
84936 182 18057598759561709088
9709674 26 18200038481475202062

> <PUBCHEM_SHAPE_MULTIPOLES>
325.24
6.09
3.1
0.75
4.38
2.05
0.07
-4.29
-0.31
-0.93
-0.06
-0.29
-0.31
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.863

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$