51351537
  -OEChem-04262420273D

 35 38  0     1  0  0  0  0  0999 V2000
   -3.9262    1.8174    0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -0.9286    1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -2.7839   -0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -2.3994    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -0.2485    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.2355   -0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    2.2031   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    2.0376   -0.1864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    0.8452    0.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2785    0.8983   -0.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9312   -0.4795    0.0985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0763   -0.3823   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -1.4685   -0.8508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7446   -1.4132   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.3379   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.9218   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    2.1685   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -1.5039    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    1.0210   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.3756    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -0.1495    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.6776    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    0.8820    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    1.2736   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -0.4306   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -1.2409   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -2.2533   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    2.8860   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -2.4907    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677    1.8391    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -1.1624    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -3.3918   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.9083    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -2.0167   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    2.9453    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51351537

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.28
11 0.28
12 -0.17
13 0.42
14 -0.29
15 0.03
16 0.09
17 0.54
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.08
22 0.56
27 0.15
28 0.37
29 0.15
3 -0.68
30 0.4
31 0.4
32 0.4
35 0.45
4 -0.36
5 -0.36
6 -0.57
7 -0.53
8 -0.73
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 4 5 20 21 22 rings
6 15 16 18 19 20 21 rings
6 8 9 12 15 16 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CONFORMER_ID>
030F8FF100000001

> <PUBCHEM_MMFF94_ENERGY>
62.3491

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.348

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410854352322102523
10616163 171 18343021107522652903
10967382 1 18265893751505291684
11132069 177 18271519814939112898
11578080 2 17702074011467463201
12251169 10 18343021047302855020
12553582 1 18336820897319154186
13009979 54 18130517395631103787
13132413 78 18413671326703160869
13140716 1 18412543189070624408
138480 1 14375626444946816572
14178342 30 17909812568806948538
14787075 74 18186803608471995994
14790565 3 17976545228232933236
15196674 1 18411135844294117988
15209289 33 18187367601443483850
15442244 35 18411981360140648917
15536298 74 18343017826499538576
16945 1 18192715772013718533
17492 89 18339078319150396223
17804303 29 18272090461410631548
1813 80 17603872165519163756
18186145 218 17240480312305648219
19141452 34 18341894030999927529
19591789 44 18410291410943103382
200 152 18272640260617278495
20261772 1 18342179933808553562
20281475 54 18411416236859792988
20291156 8 18410290302688248350
20645477 70 18044923804570637119
21029758 27 18334864900239507908
21267235 1 18411707586088058623
21501502 16 18412263960303787213
221490 88 18262804089202685298
2255824 54 18120375612320317876
23184049 59 18340495443609152825
2334 1 18410853295501594028
23402539 116 18411129213144460710
23463225 33 18411136926694370548
23559900 14 18270955744437109730
25147074 1 18129668633649133383
2748010 2 18337940217209317196
3091708 16 9499743626388427952
335352 9 18339078164525792565
34934 24 18190456061181387041
352729 6 16967723071439788148
4214541 1 18413105035365240943
4409770 3 17756413877292515292
5104073 3 18412543210508492882
633830 44 17095244713381156029
6992083 37 18341903943895431017
7097593 13 18340208582759114813
7364860 26 18268425918136401648
7471813 234 17914594284699164319
9709674 26 18263083369482931659
9981440 41 17472974481193320896

> <PUBCHEM_SHAPE_MULTIPOLES>
406.68
8.36
2.93
0.8
1.16
0.89
0.08
-3.73
1.32
0.14
-0.36
-0.57
-0.11
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.814

> <PUBCHEM_SHAPE_VOLUME>
211.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$