54713525
  -OEChem-04262413283D

 40 43  0     0  0  0  0  0  0999 V2000
   -1.4885   -2.6335   -0.1261 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    2.4251   -0.1309 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.7279    0.6890 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    2.7597   -1.4585 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -2.6144    0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.1484    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -2.1446   -0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    1.0889    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.1430   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    1.1202   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.4882    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    0.3159    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -0.7047    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -1.9877    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.8613   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.2437   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    0.6325   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -0.2712   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -1.6197   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.1068   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    2.1138   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -1.3005    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -1.3707    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    1.1117    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -0.2167    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    0.7120   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    2.0322   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    2.1102    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    2.1163    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -0.1762    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    0.7469    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -1.0107    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649   -0.2531    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -2.4082    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -2.7213    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -2.8769   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.3503   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    1.9910    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882   -0.1999    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -2.4936    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 40  1  0  0  0  0
  6 24  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713525

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.14
15 0.14
16 0.17
17 -0.14
19 0.3
2 -0.34
20 0.06
21 1.16
22 -0.01
23 0.12
24 0.62
25 -0.14
3 -0.34
38 0.37
39 0.15
4 -0.34
40 0.45
5 -0.53
6 -0.57
7 -0.57
8 -0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 18 19 20 22 rings
6 7 9 16 17 18 19 rings
6 8 20 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
44

> <PUBCHEM_CONFORMER_ID>
0342DCB500000002

> <PUBCHEM_MMFF94_ENERGY>
72.662

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.664

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268412557131766370
10967382 1 18339368585803173607
1100329 8 18338522924085828195
11132069 177 18411139095668601175
11796584 16 16805597105490944883
11961588 58 11671479241438417306
12403259 226 18337953501954321341
12403260 363 18339077220012717263
12422481 6 18339357444631504264
13140716 1 18411135792854906106
13583140 156 17131538526988182515
13675066 3 18272932712960971086
14178342 30 18411705361542509945
14790565 3 17905329877376585900
15196674 1 18411141333346640415
15256400 18 18412262804952231874
15442244 35 18410016554452752823
15536298 74 18271812310612118046
1601671 61 18411706516952347396
16945 1 18195815295287287446
17349148 13 18340764948380108287
17492 89 18337396066391638451
1813 80 17458059365986910044
19591789 44 18410294683476093887
20691752 17 17530965778179096626
20715895 44 18194398888657540945
20739085 24 18334580157230638924
20775530 9 16084437144423289074
21033648 29 17774708810048975603
21267235 1 18410586088375189783
21792934 111 18411423939071083299
21859007 373 17824246117254903541
22182313 1 18265890259565083140
23184049 59 18411980247854908606
2334 1 18411425020062892054
23366157 5 17897171431671584164
23402539 116 18340761551013731911
23558518 356 18262807388344249547
23559900 14 18270689658254426438
2748010 2 18339367357294795127
335352 9 18266464209161682661
34934 24 18265330608410490095
3680242 22 18263650549999966107
3886686 26 16820212609022845770
4409770 3 17680128703953224781
5104073 3 18412270536278747099
9709674 26 18337963410154365919
9777508 108 17907575826838087696
9981440 41 17326333727877631369

> <PUBCHEM_SHAPE_MULTIPOLES>
474.82
9.46
3.17
0.97
2
0.51
-0.07
-1.84
-3.12
0.66
0.28
-0.91
0.17
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.024

> <PUBCHEM_SHAPE_VOLUME>
256.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$