201440 -OEChem-12282221343D 29 30 0 1 0 0 0 0 0999 V2000 -1.5795 -0.2997 0.1226 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0424 -0.5796 -0.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.4427 -0.6980 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0039 1.9212 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 1.9051 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 0.5057 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -1.6535 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 0.1792 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -2.3894 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 0.4323 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -0.3211 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 0.1793 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -0.3221 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 0.1833 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 2.3338 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 2.5644 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 2.0696 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 2.6798 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 0.2453 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 0.4398 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -1.6556 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -2.2149 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -2.3552 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 -1.9849 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -3.4432 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 0.8252 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -0.5395 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 0.3682 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -0.5365 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 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 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 23 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 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > 201440 > 0.6 > 1 14 9 4 5 8 16 12 3 11 7 6 10 13 17 15 2 > 14 1 -0.81 10 -0.15 11 0.16 12 -0.15 13 0.16 2 -0.62 26 0.15 27 0.15 28 0.15 29 0.15 3 0.41 6 0.27 7 0.27 8 -0.14 > 3 > 4 1 1 cation 1 2 acceptor 5 1 3 4 5 6 rings 6 2 8 10 11 12 13 rings > 13 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 000312E000000001 > 24.7179 > 20.297 > 10857977 72 18342453785228655373 11471102 22 17203608202995733474 124424 183 17773868706361831606 12500047 106 18266171738884116420 12716758 59 18269275664282697274 12932764 1 17530963558018705876 13294875 104 16760553090370996704 13538477 17 18040718060650794549 15219456 202 17917989486400723928 15279307 12 17968657099232231218 15653759 3 18202281398863904858 15669948 3 18260270732791781260 15852999 172 18121195620245016063 16945 1 18335983073495014125 17844478 74 18060138781797895840 19049666 15 17772761480524516070 200 152 15791728602886215752 20201158 50 17703788063994722758 20279233 1 17988920050834117014 20361792 2 17167858690324889677 20645464 45 18130779010689723232 20715346 28 17847058895933769796 20871998 184 18343586265342153695 20871998 22 18122348149255217395 21061003 4 17203333346516062570 21930827 45 18341332184573643368 22112679 90 18041293130949372885 23402539 116 18270385128014531685 23557571 272 18341335560919312348 23559900 14 18128257784369581614 2748010 2 18268420420636044845 3248919 1 18342165661917078572 369184 2 16271917203767530269 568465 68 17561081423481817090 6049 1 17917719019340848816 63268167 104 15267047134779844184 77492 1 17385727980299492004 81228 2 18410853270222478489 8809292 202 18201160932127686246 > 257.57 5.23 1.96 1.12 2.01 0.32 -0.06 1.4 -0.78 -2.53 -0.1 0.71 0.01 0.35 > 533.394 > 147.7 > 2 5 10 $$$$