57523681
  -OEChem-04242422173D

 36 38  0     0  0  0  0  0  0999 V2000
    5.3853   -0.9678   -0.4632 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -2.7770   -0.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284   -1.3555   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.7164    0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    3.4060    0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    0.5049   -1.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    0.6556    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.3622    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    1.3794    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.7305   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -0.7422   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -1.4227   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    0.6783    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -0.7110   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.2193    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.7319    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.8074    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    1.0549   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698   -0.4142   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -1.8250    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -3.4280   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -0.5500    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -1.2741   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    1.2811    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -0.4924    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    3.3513    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    1.7834   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -2.6876    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3913    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -2.1991    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -3.1286   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -3.2942    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -4.5012   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601   -1.2260   -0.0075 H   2  0  0  0  0  0  0  0  0  0  0  0
   -5.7005    0.1437   -0.8068 H   2  0  0  0  0  0  0  0  0  0  0  0
   -5.6437   -0.0419    1.0042 H   2  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  ISO  3  34   3  35   3  36   3
M  END
> <PUBCHEM_COMPOUND_CID>
57523681

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
2
7
8
1
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
11 -0.15
12 0.08
13 -0.15
14 0.08
15 -0.15
16 0.16
17 -0.14
18 0.16
19 0.5
2 -0.36
20 0.14
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
4 -0.31
5 -0.31
6 -0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
036DBDE100000006

> <PUBCHEM_MMFF94_ENERGY>
90.5232

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.483

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18337956692878061122
10693767 8 18059559296928040727
10759866 29 18113907086777290678
10967382 1 18267583692297824169
11578080 2 17751611369870256724
12236239 1 18041282084715311452
12507560 14 18342173410359671353
12553582 1 18339634628857069870
12788726 201 18411427189116263560
13140716 1 18197494241264183627
13862211 1 18341328968360771455
14022347 108 18340785813204527998
14576447 43 18113901537969512370
14790565 3 18339939155467116361
15042514 8 18266739078315590193
15099037 51 18411418445169419415
15375462 189 18261117391200028184
16752209 62 18338506465750128761
17349148 13 17845941852714001239
17492 89 18263643961805535530
17804303 29 18343864420092840553
18222031 100 18201714098372304829
19319366 153 17968094282829283274
19591789 44 18338516460550781979
20028762 73 17988081235759931279
20291156 8 18336263526322041376
20510252 161 18201157654835784536
20905425 154 18056201267350313999
21267235 1 18409176510220503034
21634736 98 18261115218389616348
2297311 6 18271535216981869956
23184049 29 18196366137769871692
23366157 5 17902224843153463829
23402539 116 18201433680031369773
23557571 272 18202567272404331600
23559900 14 18271243940895499572
23598291 2 17751360582470941378
3004659 81 18187081754453452470
314173 41 18337959016059385150
335352 9 18412265056448771877
34934 24 18196934598309031580
352729 6 18122622751931034329
465052 167 18339089306045621247
59755656 215 18340487743017706047
602551 16 18271240526659905778
6138700 20 18412266112536531495
7364860 26 17983297319936883969
8863177 126 17826245266002458627
90525 40 18264209119160396610
9709674 26 18272097041801754414

> <PUBCHEM_SHAPE_MULTIPOLES>
418.79
8.95
3.3
0.95
0.72
0.24
0.11
-4.17
-0.12
-1.45
0.13
1.1
-0.2
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.976

> <PUBCHEM_SHAPE_VOLUME>
228.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$