54456837
  -OEChem-05112401383D

 30 31  0     0  0  0  0  0  0999 V2000
    5.2327   -1.0511   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    1.6591   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -2.2857    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.3675    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.0504   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.9924    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.2679    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.0870    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -0.3734   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    0.9866   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    1.6696    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -0.9182    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.3093    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    1.1191    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751   -1.0312   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    1.7429   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080   -0.4075   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118    0.9795   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -2.1097   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    1.5541    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.7273    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.9775    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    0.7291   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.7523    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -2.1133   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    2.8224    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872   -1.0017   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    1.4650   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921   -1.9800   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    2.5887    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  3  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54456837

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
14
5
4
11
7
17
19
8
6
13
10
3
20
9
16
15
2
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 0.08
11 -0.15
12 -0.18
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.45
4 0.09
5 -0.15
6 -0.15
7 0.03
8 0.47
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
033EF20500000001

> <PUBCHEM_MMFF94_ENERGY>
54.3779

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334851684963137885
10595046 47 18341891896575436743
11471102 20 18342178882179616058
12107183 9 17619347611338937915
12236239 1 18060701688986247421
12596602 18 13118286966580807765
12730499 353 18408612456466138483
12916748 109 18408044034776538339
13081056 2 18411135844478760289
14251764 18 18259979384502863218
14252887 29 8070034393125225312
14528608 73 18410570695570538415
15183329 4 18343306929258889764
15196674 1 18411136935252864377
15475509 35 12534801366670056060
15788980 27 12895076219143069931
17834072 33 18273212010710684919
17834072 8 18342745096213269494
17844677 252 18341338846463584369
200 152 17561365075916944785
20645477 70 18060145310565307270
21267235 1 18412269441483929539
212847 35 18334293171800149416
21503847 285 17458069282897942228
21652331 79 18335417950683929269
221357 26 18273493464207719489
22224240 67 8213848246833631758
22289505 5 18343018857260125676
23402539 116 18343015605579297742
23402655 69 18272369788982653116
23559900 14 18343297084866787019
245318 6 17026297800878919292
2916195 48 18340481278854587576
29717793 49 17346605140543653676
3004659 81 18410577258750097454
335352 9 18409450281007138278
34797466 226 17775292693947017981
351380 180 18412824702749649725
351380 3 11527953352312855869
3545911 37 18334859399061511307
4073 2 18114749325205474994
4214541 1 18413388726882563029
441001 317 18409449181147071313
474 4 17967816076264090461
495365 180 17560792290989478400
4990 188 18202286887626517310
5104073 3 18187083915075217235
5281201 14 18273219672626385917
542803 24 17240202123369166167
59755656 520 17821723961617865498
633830 44 18335696169790573630
7495541 125 16629956745856446299
77779 3 18412825776828966895
90127 26 18334303066850918208

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
14.01
1.84
0.72
4.31
0.14
0
3.97
2.97
-0.47
-0.14
-0.11
-0.05
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.567

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$