179999
-OEChem-10181906413D
32 34 0 1 0 0 0 0 0999 V2000
-0.0733 -0.9161 -0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 2.8801 -0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8272 1.9796 -0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9762 1.2868 1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 -2.7056 0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 0.2293 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4900 1.4347 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 -0.1321 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8417 0.5938 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9681 1.7485 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 -0.6781 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 0.7626 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 0.4152 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0932 -1.7891 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6907 -1.0231 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 -0.3496 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 -1.6230 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 0.0718 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0302 -1.3666 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0099 -0.8192 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6890 0.4386 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 2.3107 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 1.2371 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 -2.7827 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9504 -1.4535 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1132 -0.2288 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4236 0.4908 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 -2.0577 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0530 -1.0860 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7878 1.8756 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 1.5602 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 -2.4093 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 20 2 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
179999
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
13
12
2
3
10
11
8
7
6
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.42
11 0.08
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.53
6 0.42
7 0.06
8 -0.14
9 0.09
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
6 1 6 7 9 10 11 rings
6 8 13 15 18 19 20 rings
6 9 11 12 14 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
63
> <PUBCHEM_CONFORMER_ID>
0002BF1F00000001
> <PUBCHEM_MMFF94_ENERGY>
58.2076
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18130785690007466383
10616163 171 18128537261485178719
10622 236 18056732495050587567
11471102 20 18334292110552947676
11578080 2 18057576868340605449
12107183 9 17839189506382497387
12236239 1 18130790074546420823
12553582 1 18262513668057406754
12670546 56 17989203767741740145
13009979 54 18130797711082773594
13140716 1 17975694206005603072
13167823 11 18272089404980759959
13533116 47 18341330076267038139
13544653 18 18114182999475823774
13862211 1 18334852789233852690
14251717 144 18336261327288366342
14386348 63 17095525110500001387
14576447 43 18198051680700795831
14739800 52 17346022489844590152
14790565 3 17974296722580036572
15196674 1 18408884005804654133
15375462 189 18343022207028557577
15442244 35 18340488876324328929
15536298 74 18342739636935276678
15848702 151 18412263900343283991
16945 1 18261115222468468340
17349148 13 18060135453514915255
17357779 13 17821996615095208213
17492 89 18343305889946305223
17818456 19 17915754071766460745
17862501 102 18201719552780388571
1813 80 18263939760260217206
18186145 218 17022902332983330763
18222031 100 18411692158576061358
19050596 39 18131351903877602283
19422 9 18272651238015752975
200 152 18343297111390964647
20281475 54 18341608209294936238
20645477 70 18113612412954583422
20739085 24 18336555932164743268
21065198 48 18272654545467417337
21267235 1 18411707568871298670
21641784 216 17677349216521655732
221490 88 18117000081516206243
2255824 54 18337676441782283868
22646028 1 18272649060878654159
22646028 28 18342736321352724327
23175994 123 17312828165103407373
23184049 59 18411984637243036710
23402539 116 18337384929351048602
23557571 272 15697736847497200761
23559900 14 18337386140426006434
2748010 2 18190447282490111620
3286 77 17846203454386306186
33824 294 18334853965674654864
474 4 18192432089498053956
5104073 3 18343024393631161595
573450 72 17918274238527288651
602551 16 15697429065650409303
7064713 232 17774720857674696995
77492 1 18202006559854285525
84936 182 17912646005513218576
9709674 26 18260832652354393891
9981440 41 17475222982614443833
> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.63
2.32
0.99
4.05
0.31
-0.15
-3.33
-0.78
-2.59
0.18
1
0.11
-1.43
> <PUBCHEM_SHAPE_SELFOVERLAP>
849.735
> <PUBCHEM_SHAPE_VOLUME>
202.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$