5663297 -OEChem-04262415083D 49 51 0 0 0 0 0 0 0999 V2000 5.3307 2.6765 -0.3082 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -0.4615 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 -3.5379 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 4.2411 0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0552 -1.5592 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5652 0.6808 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 0.9417 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 3.2954 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.5490 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -0.2176 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 1.8702 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 0.6647 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 2.2458 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 3.2445 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 1.7091 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -0.7614 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -0.7652 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 0.3544 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -1.8823 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 -1.8861 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -2.4446 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 1.4515 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 -0.9365 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -0.0319 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 1.2586 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 -1.1294 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7316 -0.2322 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4490 -1.8861 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -4.0623 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6027 -3.3893 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 2.5954 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -0.3304 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 -0.3355 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 4.2269 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.3040 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 -2.3130 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 -2.2719 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0405 2.4777 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -1.8007 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4176 2.1270 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 -2.1516 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9115 -1.5208 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9307 -1.4100 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 -3.3408 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 -4.9285 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -4.4237 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6583 -3.6750 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1275 -3.7702 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1085 -3.8793 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 12 2 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 27 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 28 30 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 5663297 > 1 > 1 3 2 6 5 4 > 40 1 -0.38 10 0.12 11 0.03 12 0.62 13 0.5 14 0.62 15 -0.05 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.63 28 0.28 29 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.37 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.43 6 -0.57 7 -0.24 8 -0.49 9 -0.6 > 7.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 6 10 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 7 8 11 12 13 14 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 14 > 00566A4100000001 > 123.0474 > 55.823 > 10 15 11671770572953673927 10066227 49 18410291450378758191 10411042 1 18338516323285804392 10622 236 17843662581957597999 10673678 19 17534921971952634012 11672396 167 18412256234650061295 11828532 37 18188220882728575147 11963148 33 18195805391319881102 12107183 9 18126012567965652249 12166972 35 18187370912947691213 12592606 108 18411698769010745375 13073987 5 18343022202971675233 13248334 5 18265897046015324256 13533116 47 18412544348817666193 1361 4 18338516469019592151 13782708 43 18260829306854029391 13974486 7 18336253545257390050 13989917 61 18412546539119644423 14068700 675 18265054635750856048 14118638 360 18342464776077112721 14347332 77 18411418397872421253 14347424 109 18272931613612945344 14919807 6 17749937870886766551 15152005 304 18339654321256969518 15183329 4 18342465841703268449 1577012 14 18130798867131031385 16990366 60 18336260163600578130 19301679 30 18272371932013474488 1979834 28 17131837534443226966 19841028 212 18412546526714180107 20028762 73 18271808986423975790 20165401 70 18341891930983297735 2026 5 18411697682833166071 20771845 140 16486981721664155527 20982279 24 17895209831195609371 21130935 74 18341895221143744851 21279426 13 18261948553535465957 23522609 53 18048914885319007709 23523787 8 15285651958644692778 23559900 14 18339357574129869681 23569943 247 18263082133144521155 255183 451 18339368466361669724 3004659 81 18187086118398564550 3103668 31 17971469598964885645 406291 66 18411980252540844115 4073 2 17971475354124979553 465052 167 18343022156011105254 5104073 3 18131917039637425793 5718773 13 18410291393916234415 6695519 79 17259648339042094625 70251023 43 18335702681588618680 7970288 3 18266176133100546466 9831232 110 18341616958317840351 9962374 69 18412256272565937734 > 576.95 23.92 4.73 0.86 40.96 0.34 -0.07 26.42 -0.06 -7.24 0.49 -1.29 0.42 -1 > 1230.09 > 321.9 > 2 5 10 $$$$