627142
-OEChem-03252301323D
38 41 0 1 0 0 0 0 0999 V2000
-0.7261 0.1446 1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -1.4971 -1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2342 -2.9379 1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4947 2.0211 -0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8369 1.2668 -0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 -1.8983 0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1452 -0.9620 1.3142 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6998 -0.9709 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 -2.4860 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4134 -0.4093 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 0.1527 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 -0.6932 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 -1.1104 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2447 0.4279 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 1.1673 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 -0.1180 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 -0.0917 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 1.0395 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 0.9851 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7206 0.7166 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4440 3.1444 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 2.1088 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 -1.4890 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9649 -3.2236 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -3.0375 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 -1.9889 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -3.4860 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9939 0.6575 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5730 2.0098 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 -0.3282 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 -0.1830 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 1.6233 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 2.8541 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2487 3.8244 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 3.6960 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0437 1.5555 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 2.9976 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 2.4586 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 19 2 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
627142
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
2
1
4
7
3
9
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
4 -0.36
5 -0.36
6 0.42
7 0.42
8 -0.14
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 1 6 7 8 11 rings
6 10 12 14 16 19 20 rings
6 2 6 7 9 10 12 rings
6 8 11 13 15 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000991C600000005
> <PUBCHEM_MMFF94_ENERGY>
90.9499
> <PUBCHEM_FEATURE_SELFOVERLAP>
51.142
> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 9727626228696824588
10498660 4 18343295942711999721
105312 117 18410580612766069732
10948715 1 18409166584577501295
1100329 8 11540244672482345178
11046707 91 10087645900710597012
11640471 11 17894903053283947690
11961588 58 18339068414992143788
12251169 10 13190345664303725267
12363563 72 10447918482232959693
12403259 415 18338533970551945806
12633257 1 14201411481440711557
12788726 201 17390247140472771515
12892183 10 14562803318302062029
13103583 49 11097851848436543229
13464514 151 18342177713357921194
13544653 18 11167936965884890602
13583140 156 16588302843028374393
13965767 371 17459466641780396941
14142880 1 18040997379859832535
14251764 75 18055079761696857177
14739800 52 18120914339244110088
14848178 5 10735866258021521541
15061688 2 18407761421638755900
15163728 17 18409455756146097676
15209289 33 9367351439856593292
15209294 21 16950836024920904996
16945 1 18268138941111529787
17349148 13 16056609772471607614
1813 80 10447642538926213299
18186145 218 17560798861545818027
19765921 60 18339354172262375395
19784866 34 18336265631214985497
19862831 5 16989124244682213960
200 152 14692300577033715170
20361792 2 11671771681097583651
20775530 9 11671480297362991525
21401589 2 18334584542176197833
21713013 43 16271630304574036581
21731516 1 11167938069602061759
22393880 68 17561357396536635660
22907989 373 18054520367437227692
22950370 63 9007057989483420756
23114952 82 17915744175950346463
23493267 7 18336545023006080770
23557571 272 18192155012478151147
23559900 14 17702658831410263966
238 59 17203607090614976260
25 1 18202007581634645419
270888 7 18334857186473716669
2748010 2 16982352576058509322
2838139 119 18410852192265373796
3323516 105 17131822214126082667
3472631 163 18408037395037291061
394222 165 18120649137665992019
4028521 119 18201720660560340412
463206 1 11743825959379185309
474 4 18261109604730262349
57724786 102 17967821513914487068
633830 44 18337104545485760047
6442390 28 18262253127257517403
76465 3 9655283844141149541
7808743 9 18408321094559049685
7970288 3 10447635907666409813
84936 182 18197495125816248627
9981440 41 18411415146265771434
> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
9.07
2.73
1.43
4.78
0.22
0.15
9.67
-2.74
-1.93
0.03
0.2
-0.28
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
949.12
> <PUBCHEM_SHAPE_VOLUME>
223.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$