131751057
-OEChem-09042102593D
43 44 0 0 0 0 0 0 0999 V2000
-2.4320 -2.2564 -1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4282 0.1010 2.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1654 2.1614 -2.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 3.5401 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 1.4046 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 -1.0609 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 0.8440 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 -0.4697 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 2.1725 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2044 2.3112 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 -2.1817 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 -1.9333 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 -0.7491 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 -2.4938 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1996 -1.3096 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 -2.7660 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.5982 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 -2.0670 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 0.1000 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 0.0938 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 1.4904 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 1.4841 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 2.1825 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 0.5872 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 1.5590 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 -1.1876 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0974 1.5223 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2554 2.5625 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5460 3.0207 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 2.7033 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 1.7610 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5172 3.1650 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.1736 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 -1.0725 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 -3.8519 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 -2.6059 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 -0.4328 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2857 -0.4370 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4607 2.0107 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 -2.8719 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 0.1970 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 1.5214 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 3.8444 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 40 1 0 0 0 0
2 13 1 0 0 0 0
2 41 1 0 0 0 0
3 21 1 0 0 0 0
3 42 1 0 0 0 0
4 23 1 0 0 0 0
4 43 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751057
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
21
5
19
14
32
20
27
18
29
9
15
12
4
17
26
23
6
28
10
11
13
16
22
2
8
1
7
25
24
31
30
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
11 0.03
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.18
17 0.03
18 -0.18
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 -0.15
23 0.08
25 0.15
26 0.15
3 -0.53
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.45
41 0.45
42 0.45
43 0.45
5 0.14
6 0.03
7 -0.29
8 -0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 donor
3 5 9 10 hydrophobe
6 17 19 20 21 22 23 rings
6 6 11 12 13 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
954
> <PUBCHEM_CONFORMER_ID>
07DA5C9100000003
> <PUBCHEM_MMFF94_ENERGY>
64.6068
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527
> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18200878366841387785
11640471 11 18269838773635601570
11796584 16 11311473772817662805
12173636 292 18192435392306955079
12403259 118 18409722954994622275
12403259 327 16805608049109585722
12422481 6 18042666339420996320
12633257 1 16226045647397161360
12788726 201 17688041120492000751
12824470 246 9583524217627800343
13583140 156 18115883905763631363
13965767 371 18187913032837032784
14251764 30 11675424190253889200
14251764 75 18340782527840227617
14468879 13 18189059844485842689
14674994 50 13678483558366469292
15238133 3 17603591798923635390
15295992 7 17967821530645950466
15420108 30 18269813438109313042
15664445 248 13542166278168247419
17810953 82 18339646624969915377
17980427 23 18056167286138987978
18335252 114 18122899833509122829
20291156 8 8790616896225212306
20715895 44 18269266860037850385
21033648 29 17023465223424492717
21304253 335 18341891844576769825
21315763 76 18338504245452977577
21475661 188 17822291236972164029
21731516 1 9654485577541136690
21864079 5 18265057010287417980
22149856 69 17917718977283187747
22749437 52 18265613376193183034
23227448 37 18408321094970240079
23503958 8 11098395045787494396
235170 7 13973670690620730193
23559900 14 17489591130326067774
4409770 3 14597460642570909839
474 4 18260267442942070395
57724786 102 17676490596777116820
6328613 192 17972878335996149140
9981440 41 18051967323651217514
> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
10.14
3.72
1.56
10.5
0.84
0.09
9.25
-0.48
-1.61
0.89
0.41
0.27
-0.87
> <PUBCHEM_SHAPE_SELFOVERLAP>
959.056
> <PUBCHEM_SHAPE_VOLUME>
250.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$