54682384
  -OEChem-04252404493D

 34 36  0     0  0  0  0  0  0999 V2000
   -1.0914   -1.8774    0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    2.8220   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    1.5601    1.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   -1.9382   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.2899   -0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.2456   -0.6527 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -0.0306   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    2.1561   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2269   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.1291   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -1.0994    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.6589    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    0.5157    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -0.7701    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -1.3719   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -2.3582    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -2.4899    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.8384    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    0.4103   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -0.6589    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    2.8659    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    2.7272   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    1.4557    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    1.3127   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -1.4882   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -3.2577    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -3.4819    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -0.3299   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -1.5856    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    1.4054   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    0.3429   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1540   -0.5069   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -0.6452    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -2.5943    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54682384

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
10
14
9
2
19
5
3
8
7
16
12
11
15
4
6
17
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 -0.14
11 0.03
12 0.62
13 0.03
14 0.05
15 -0.15
16 -0.15
17 -0.15
18 0.62
19 0.3
2 -0.57
20 0.28
25 0.15
26 0.15
27 0.15
28 0.37
29 0.45
3 -0.57
34 0.4
4 -0.68
5 -0.48
6 -0.73
7 0.12
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 donor
5 5 7 8 9 10 rings
6 5 7 11 12 13 14 rings
6 7 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0342631000000001

> <PUBCHEM_MMFF94_ENERGY>
54.456

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.881

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409733971696135600
11471102 20 18408041797436213116
11680986 33 18335427918833375691
11806522 49 18411417319391979031
12236239 1 18060421292436952177
12403259 226 18335976455145706764
12596599 1 17915755175488133133
13009979 54 17772477793940549698
13140716 1 18408610283802932930
13583140 156 16515406304349108496
13862211 1 18263926541153129066
14251717 144 18410009918754491750
14576447 43 18342171210993661143
14790565 3 17543645569752009293
15196674 1 18410575063214648717
15442244 35 18267587901318262650
15536298 74 18342455920106982760
16945 1 18336272232669195296
17492 89 18269556052865570383
19422 9 18200596895325960521
200 152 18343864429136189347
20645477 70 18334855013140389774
21267235 1 18339932532310657998
21501502 16 18267591195690359248
221490 88 18335424616425764947
2334 1 18193002740817901776
23379529 103 18129949966096287310
23402539 116 18194678172979046798
23402655 69 18410852149177992181
23559900 14 18410849945712128138
23598288 3 17846495886389169069
2748010 2 18193007117394877128
2871803 45 18335699416643119213
3323516 105 18335416898400877143
335352 9 18049725113829317900
33824 294 18409164437552581280
34934 24 18340200899241989790
46194498 28 17604144934887504541
5104073 3 18340486677433008097
602551 16 15554152770618359159
7364860 26 18412825768544922520
9709674 26 18335707143384645963

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
8.66
2.76
0.74
8.55
0.05
0.04
2.55
-1.46
-1.49
0.07
0.34
-0.08
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.888

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$