100660 -OEChem-09152621303D 34 36 0 0 0 0 0 0 0999 V2000 -0.5718 -2.8909 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 0.2494 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -0.5299 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 0.3925 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 1.2385 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -0.5578 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 1.6739 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 0.4402 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 1.7351 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -0.2583 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -1.7455 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -1.8564 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -0.0919 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -1.0144 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 1.2776 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 -0.5734 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 1.7184 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 0.7929 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -1.3584 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -0.9951 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 2.2291 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 2.0861 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 0.5489 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 0.1397 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 1.7364 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 2.6243 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -2.2091 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -2.1858 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 -2.0870 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 2.0303 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8723 -1.3036 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 2.7857 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 0.5679 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 2.2291 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 8 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 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 M END > 100660 > 0.6 > 1 3 2 > 22 1 -0.57 10 0.44 11 0.12 12 0.57 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 2 -0.79 29 0.15 3 -0.11 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 4 -0.51 5 -0.9 6 0.37 7 0.37 > 3.4 > 7 1 1 acceptor 1 5 cation 1 5 donor 3 2 4 10 cation 5 2 6 7 8 9 rings 5 3 4 10 11 12 rings 6 13 14 15 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001893400000001 > 56.3201 > 35.522 > 10411042 1 17473826606989602171 10608611 8 18263924328764508021 122479 349 18334297616922690642 12346645 44 18409446964511507795 12390115 104 18271262555025161385 12403259 415 18200876291802348336 12596602 18 16298391296402476520 12633257 1 15647059286777916628 12644460 14 18114179671182443306 12788726 201 17028554033547018938 12916748 109 18411987965953324480 13081056 2 18411419501246233284 13214271 11 18334577962665763807 13533116 47 17168698631251214458 13583140 156 16660910175552433025 14123255 52 18410853269869063566 14251764 18 18260543438463294146 14252887 29 12107781879136774120 14528608 73 18342171180855082469 15042514 8 18120380014746659939 15196674 1 18411136956584983690 17539 30 17841703316403109719 17834072 32 18411139151355716824 18186145 218 18201450150983049162 19784866 170 18334016069147677217 200 152 17989203750719950969 204376 136 18410013234379761851 20645477 56 18410293657426997604 20645477 70 16988297412877117590 212847 35 18408323294215074084 21524375 3 18410293609892356418 21652331 79 18408321072962835501 22950370 63 9295290560004659568 23227448 37 18269836582906543988 23402539 116 18342733048313039628 23402655 69 18202281398600069804 23558518 356 17683521007010496736 23559900 14 18272934925760334230 2916195 48 18130497643583281968 293599 30 18411702088381804364 335352 9 18411138018396850710 34934 24 18409725128622126327 351380 180 18412824698644644932 3545911 37 18408888416767741581 366044 4 18409166618910891890 4214541 1 18410856590026417964 474 4 18113343019768524636 474229 33 18410294752691481683 495365 180 17418084456485921402 4990 188 17989494013189174126 5104073 3 18335421257302112035 542803 24 17457784496284966860 58051976 378 18342176635410683925 59755656 215 18338804412090164678 633830 44 18343017761748001542 69090 78 18341048605416561046 7364860 26 18196653986483883151 77779 3 18411419509809521204 9709674 26 18342183305896308558 > 344.64 11.27 2.2 0.6 1.59 0.79 0 -6.18 0.19 -0.05 -0.06 0.07 -0.02 0.12 > 743.815 > 191.4 > 2 5 10 $$$$