6089
-OEChem-09032121113D
30 31 0 0 0 0 0 0 0999 V2000
-3.7053 0.0706 -0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 -2.0043 -0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 -0.5173 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -0.8503 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 -0.2847 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 0.0694 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -0.6804 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4465 -2.1169 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 1.4720 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 -0.0953 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5342 0.3292 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 1.2393 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 2.0711 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 1.2975 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8531 -1.3231 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 0.3679 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 -1.2039 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9091 0.4957 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 -3.0885 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -2.7801 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 2.0903 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2552 -0.6967 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 -0.5515 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1677 1.1803 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5699 0.5326 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 1.6070 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1053 2.0685 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 0.9901 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 3.1526 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4302 1.7837 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6089
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
10
9
8
4
6
2
7
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
10 -0.15
11 0.27
12 0.27
13 -0.15
14 -0.15
19 0.15
2 0.03
20 0.27
21 0.15
22 0.15
29 0.15
3 0.18
30 0.15
4 -0.18
5 0.27
7 -0.15
8 -0.3
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
1 2 donor
5 2 4 6 7 8 rings
6 6 7 9 10 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000017C900000001
> <PUBCHEM_MMFF94_ENERGY>
24.9637
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334013912826077385
10980938 120 18410855434363632777
11031198 65 18335990817236600847
11471102 20 18409728448014739180
11543360 7 16271928267492560360
11796584 16 14620248390011661988
12654215 9 18407761439161587804
12730499 353 18260832588267358155
13380535 76 18408886269299995938
13705890 14 15267349534752928828
13922767 16 18409727378815821856
14251717 144 18412259519407829935
14415576 193 18409452491923401829
14897335 6 18411696625199429546
14911166 2 18339935874227354470
15279308 100 18265342892111642452
15442244 35 18053388690878512769
15775835 57 18412828014221994341
16945 1 18340784705683259594
18186145 218 18411143536554034997
20606313 2 18409728452330766436
20645476 183 17846493747173780759
20645477 70 18339358565950797415
21499 59 18410009978841920407
21524375 3 18335416923711855474
21639500 275 18410846672846717821
22289505 5 18263631880183552653
231179 274 17821720637391799141
23402539 116 18272928354138650596
23402655 69 18342173354293235005
23557571 272 17313110752666389021
23559900 14 18127706014379731012
23598291 2 17987518096405123623
25 1 18408890637265716674
2748010 2 18052272970513620890
3060560 45 18341891883437522590
3082319 5 17988920063982743493
4028521 119 18260258643097432501
4072396 5 18335686231789788042
474 4 18335139829892034429
57096353 35 18131063849153263157
84936 182 18059572533315412264
> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
7.33
2
0.87
6.99
0.2
-0.06
-2.99
-1.77
-1.37
0.15
0.7
-0.09
-0.13
> <PUBCHEM_SHAPE_SELFOVERLAP>
587.622
> <PUBCHEM_SHAPE_VOLUME>
159.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$