15521626
-OEChem-12282221333D
27 28 0 1 0 0 0 0 0999 V2000
1.3950 -0.9529 -0.3716 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.0647 -0.1192 1.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6683 0.0685 0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2376 1.4850 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8383 -0.9473 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 0.0972 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 1.5300 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 0.4137 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -2.3096 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 0.3552 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 -0.1318 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 0.3763 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 0.1350 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8377 -0.1490 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 2.1687 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8727 1.8923 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 -1.5232 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -1.4414 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 2.4981 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5482 0.4803 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 -2.4038 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8961 -2.6027 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -3.0378 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6854 0.5315 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 -0.3389 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 0.5727 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 0.1394 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15521626
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
5
4
2
7
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
10 -0.15
11 0.16
12 -0.15
13 0.16
19 0.15
2 -0.62
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.41
4 0.14
5 0.41
6 -0.14
7 -0.29
8 -0.29
9 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
6 1 3 4 5 7 8 rings
6 2 6 10 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
00ECD75A00000001
> <PUBCHEM_MMFF94_ENERGY>
30.5102
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410575089274667752
10608611 8 18113612382974585445
107287 299 18334300872296690006
11031198 65 18409168822292295020
11471102 20 18411416193926113132
124424 183 17676757704639718760
12932764 1 17967249797320748274
13538477 17 17131825486964879079
13581323 91 15574712504054651625
13839132 238 17241311465908187653
14144814 61 17275105028723198849
14251717 144 18341890788009689734
14993402 34 17275102834037245141
15219456 202 18186238420202342433
15279307 12 17704068499552873247
15309172 13 18410577322451894458
15775835 57 18272649094948326924
16945 1 18412825763738297718
17844478 74 18113343002731093229
18175812 5 17967253121630534663
18186145 218 18273217525491033772
19049666 15 17824255999615279229
19422 9 17418096511594146359
200 152 18201430389996749997
20201158 50 18260829263229246579
20279233 1 17967812747516652123
204376 136 18267581485011792216
20645464 45 17749106690855208473
20645476 183 17489582377287681237
20645477 70 18341041909530950463
21499 59 18270678787512728412
21639500 275 18270672177347297056
21730867 7 18335422365593473606
22802520 49 17970903362906872837
23402539 116 17168413943966123759
23557571 272 17458632211508031759
23559900 14 17023179380328904682
23728640 28 15239198309024766707
25 1 18409445864809865532
2748010 2 18195536006891924890
474 4 17415823941672507352
528886 8 18342172297630806528
53748568 43 17632297873822950653
57812782 119 17749103396235425752
63268167 104 18273492386065036800
77492 1 17489869332109846073
8030462 33 17346310501449911059
8272917 22 18129389198576231439
> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.73
1.56
1.05
0.79
0.6
0
-0.87
-0.12
-1.34
-0.1
0.87
-0.04
0.32
> <PUBCHEM_SHAPE_SELFOVERLAP>
537.174
> <PUBCHEM_SHAPE_VOLUME>
145.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$