10251
-OEChem-10181923333D
29 31 0 1 0 0 0 0 0999 V2000
0.1702 -0.8978 -0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 2.8109 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 0.2778 0.3497 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1024 1.4985 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0261 0.0211 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 1.7063 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 0.4841 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 -0.7527 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 0.6123 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 -0.8066 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 0.5571 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 -1.9231 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 -0.6152 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 -1.8527 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3038 0.3756 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 -1.0433 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7583 -0.4522 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 0.4247 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 2.3950 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 1.3656 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 1.2606 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 -1.2686 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 1.5091 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 -2.8917 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3970 -0.5651 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 -2.7630 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0138 0.8364 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 -1.6853 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8221 -0.6358 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 6 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 16 2 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10251
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.42
4 0.06
5 -0.14
6 0.42
7 0.09
8 0.08
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 1 3 4 6 7 8 rings
6 5 9 10 15 16 17 rings
6 7 8 11 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0000280B00000001
> <PUBCHEM_MMFF94_ENERGY>
49.1656
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131630106284347207
10616163 171 18129943506787103855
11471102 20 18334857238133837772
11578080 2 17915149426286731033
11806522 49 18411416228328010442
12107183 9 17552931624110952603
12236239 1 18131070446333734379
12251169 10 18343304751594465111
12553582 1 18336542707897505482
12670546 56 17917424337350401977
13134695 92 18260828202599372924
13140716 1 18191865845736856864
13167823 11 18272932734741665207
13760787 5 18259990370496423916
13862211 1 18335698309259410330
14251717 144 18408882953674816598
14252887 29 18270967843238864578
14289901 80 15554445206056293815
14576447 43 18270111439259868007
15196674 1 18409729517424795904
15375462 189 18411138013220895714
15442244 35 18340491066947820417
15536298 74 18272650177374946352
15848700 24 18335981991579740022
15848702 151 18341333301471011727
16945 1 18335140920887346780
17357779 13 17894899720579276165
1813 80 18337967679245824542
18186145 218 17458059378840111145
19050596 39 18202568393079293283
19422 9 18272370910285816951
200 152 18343576357153002591
20612939 158 18334577983423403220
20645477 70 18187642552443551053
20871998 22 18269280049850735470
21267235 1 18412271605630780870
21641784 216 17750252326453652260
221490 88 18190184670587921107
2255824 54 18338239374666495228
22646028 1 18201717358062688699
22646028 28 18343580750619969623
23402539 116 18338510838095609242
23463225 33 18342459240037574895
23557571 272 15266795346590879145
23559900 14 18341043107488864939
2748010 2 18192982721959673476
2871803 45 18114742633978548370
474 4 18193273215940801424
5104073 3 18343585161688507523
573450 72 17775566433993414459
602551 16 15553873516007982183
7364860 26 18340767147693644040
77492 1 18131636711843659133
83771 10 18410009897269079720
84936 182 17913490417637570048
9709674 26 18411425033275309007
9971528 1 18412823582174518728
9981440 41 17404570568621030681
> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.93
1.98
0.87
4.19
0.68
-0.02
-2.67
-0.66
-1.83
0.25
0.71
-0.01
-0.87
> <PUBCHEM_SHAPE_SELFOVERLAP>
746.682
> <PUBCHEM_SHAPE_VOLUME>
180.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$