5281677
  -OEChem-05062421123D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.5275   -0.8054    0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    2.5810    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -2.4598   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.2358   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    3.0572    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -0.9164   -1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -1.4046    0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    0.7675    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.2532    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -0.5300    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.5500    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.1809    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    1.8960    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    0.9883   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -1.6170   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003   -1.4008   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -0.1007   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -0.3469   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -0.4264    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -0.7579   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -0.8375    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -1.0032    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    2.9983   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -3.7613   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    0.2215   -2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -2.6033   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    0.0621   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.1700   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.3021    2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499   -1.0270    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    2.9100    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    3.3898   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    2.2046   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    3.8124   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -3.9047   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777   -4.4822   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -3.9793    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -1.5068   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    0.5747   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    1.0254   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -0.0722   -3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281677

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.09
12 0.03
13 0.47
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.28
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.45
38 0.45
4 -0.53
5 -0.57
6 -0.36
7 -0.53
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 13 rings
6 12 18 19 20 21 22 rings
6 8 10 14 15 16 17 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>
25

> <PUBCHEM_CONFORMER_ID>
0050978D00000003

> <PUBCHEM_MMFF94_ENERGY>
102.1676

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17415819535706150312
10411042 1 18267016336167328387
11796584 16 18198903605129623002
11963148 33 17545591713759888819
12236239 1 17822292323846614922
12553582 1 18409167705880327427
12616971 3 17458627757505697978
12788726 201 18263371304090475249
13009979 54 18059028292719086505
13140716 1 18341044199080893505
13540713 5 18339089310483143305
13690498 29 18334582382081766279
13782708 43 17632302212436798150
14251757 5 18335995245422203750
14386348 63 17703784782898340290
14790565 3 17764316041955930449
14910302 57 18126008157223552230
17138139 8 17896028996183311666
17492 89 18194394718207412275
17804303 29 18342731901820866449
1813 80 18341894112599076880
18222031 100 18272931665073301551
193927 3 18272090560564469295
200 152 17023184860511865680
20511986 3 17895185572417817788
20600515 1 18270386222762096536
20691752 17 17385996308260542625
20871999 31 18409175402176846198
21033648 29 17131536272225317691
21065201 7 18272082751992048610
21267235 1 18409449194116564267
23366157 5 18042121136235862772
23379529 103 18200041757960807807
23402539 116 18337664226979572890
23557571 272 18129656388486551472
23559900 14 18343863320465388908
25147074 1 18337684108700015609
312423 11 18265339580791986555
335352 9 18411132538155620621
3411729 13 18198049477878887144
474 4 16951146053067235044
5104073 3 18271806873695010609
6823239 73 18272929436459840568
7237137 82 18259702294276552325
7970288 3 18410849996957317410
86090 222 16773257148614153494
9709674 26 18119244206544703835

> <PUBCHEM_SHAPE_MULTIPOLES>
473.4
11.69
3.2
1.3
3.48
0.6
-0.14
-7.52
-2.7
-4
-0.29
2.59
-0.24
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.747

> <PUBCHEM_SHAPE_VOLUME>
255.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$