53383333 -OEChem-04252405383D 54 58 0 1 0 0 0 0 0999 V2000 -1.8039 -0.4749 -2.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 -0.1339 -1.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -1.3448 -1.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 1.0653 -0.3694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -0.7147 -0.5882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 0.6156 1.5269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 2.0003 -2.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 3.1481 -3.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 3.4002 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 1.3021 -1.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7464 -0.0539 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -2.0009 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 -3.1443 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 -2.1338 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -3.2995 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -2.2906 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -3.4412 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 1.6355 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 0.3180 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 1.4081 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 0.0770 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 2.4239 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 1.9709 3.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 2.9787 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -0.7924 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 2.7535 3.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -1.1732 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -2.0132 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 -2.0861 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 1.3561 -3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 3.2519 -4.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 3.4718 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 3.8938 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 3.6727 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 1.8771 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 -2.0563 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -0.3013 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -4.0828 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -2.9909 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -1.2624 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 -3.0122 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -2.4309 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -4.1784 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 -2.4695 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 -1.3601 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -3.4811 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 -4.3911 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 2.6566 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 1.7966 3.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 3.5879 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 3.1836 4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 -0.8852 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 -2.5042 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -2.5955 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 37 1 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 53383333 > 1 > 1 23 33 24 35 47 46 14 30 21 25 45 28 29 41 12 43 39 40 8 15 27 16 20 36 34 42 32 10 38 37 17 19 3 9 48 11 18 44 13 26 7 22 6 31 2 4 5 > 37 1 -0.57 10 0.46 11 0.57 12 0.3 18 0.12 19 0.63 2 -0.57 20 0.18 21 0.53 22 -0.15 23 -0.15 24 -0.15 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.28 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 37 0.37 4 -0.48 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.63 7 -0.19 8 -0.2 9 -0.2 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 3 25 27 28 29 rings 6 12 13 14 15 16 17 rings 6 18 20 22 23 24 26 rings 6 4 6 18 19 20 21 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90A500000001 > 67.4364 > 45.722 > 10764073 3 14904568851481103110 11421498 54 17182819943182330209 11443803 9 16881861242101733236 11488393 25 17318173084067427044 11828532 37 14214553089325382359 12156800 1 17336243295534593115 12655364 131 15980561079815293224 12788726 201 18057629649208886690 13135754 10 17913240613960455982 13911987 19 17195961198968826640 14022347 108 17605809591054525607 14844126 61 17344045391796910754 17492 54 9006209033447662499 17974551 9 18057892535825662163 20101258 96 17346588648349382888 20600515 1 18337688450621295357 23419403 2 18057012852881379148 35225 105 18055915385916304435 3797600 57 14972922581655682159 394222 165 16541845908290984373 469060 322 17823158772989681186 484985 159 18055918693110284766 497634 4 18267887029217085468 5080951 261 18263079908557079578 9981440 41 16483585115323607702 > 564.26 6.28 4.9 3.67 7.27 0.13 -0.76 8.59 0.12 -3.25 -0.59 -1.42 -4.39 1.48 > 1227.722 > 304.6 > 2 5 10 $$$$