53301257 -OEChem-04262414153D 60 64 0 1 0 0 0 0 0999 V2000 -0.1155 -6.0238 -1.4382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 0.2596 2.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 2.0077 -1.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 1.4510 2.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 2.2916 -3.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.5219 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -0.2557 1.0554 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7570 -0.5282 0.7759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8167 0.7613 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -1.6822 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -1.8738 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 0.4403 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -2.5333 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.4307 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 2.2056 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 1.2393 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 1.0975 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 0.5955 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 0.7284 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 2.5019 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 2.1680 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -2.4929 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 0.4703 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -3.8136 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.7113 -2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -3.7791 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -4.4354 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 1.0828 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 1.6941 -2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 0.9962 4.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 0.5090 4.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 2.2539 -3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -0.6650 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 0.1019 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 -2.0065 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 -1.8031 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 1.0080 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 -0.6054 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 2.3908 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 2.9303 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 0.5458 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 0.0408 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 1.9175 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 3.5587 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 2.8527 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 2.3271 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -2.0629 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 0.0155 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -4.3116 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 2.2184 -2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -4.2725 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 1.0461 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 2.0630 3.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 0.8408 4.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 1.0523 5.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -0.5610 4.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 0.6408 4.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 1.2269 -3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 2.7950 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 2.7748 -4.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 18 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 53301257 > 0.8 > 1 9 11 10 5 12 4 6 8 7 3 2 > 32 1 -0.18 10 0.14 11 -0.14 12 -0.14 13 -0.14 16 0.54 17 0.09 18 0.66 2 -0.43 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.08 3 -0.57 30 0.28 32 0.28 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.66 7 0.2 8 0.44 9 0.3 > 6.6 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 7 8 10 11 13 rings 6 11 13 22 24 26 27 rings 6 12 17 23 25 28 29 rings 6 6 7 8 12 16 17 rings 6 9 14 15 19 20 21 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500900000001 > 99.055 > 40.903 > 10721379 63 17910093734124105741 11421498 54 17060048233969076877 11443803 9 17681231664413495245 11488393 25 18118954794305256975 11552529 35 17770231771300670490 11578080 2 17393368374752766909 11582403 64 17605809508917364328 12156800 1 16823271887929811703 12160290 23 17906478841035930538 12422481 6 17970657235668991331 12633046 712 17843703277484922492 12788726 201 17682086092511986590 13004483 165 17399778897421351254 133893 2 18053946143448173778 14863182 85 17331462748163828475 15219462 58 17334837029216690793 15324884 4 18041291976051348804 15328829 1 17200793294298948009 15878777 1 10716054299902676187 16114785 44 17678445592506910496 17980427 23 14232575313622953119 17980427 26 17771093534306927104 19319366 153 17558577749310360778 20600515 1 17408821259061985831 20602899 9 18343011216444552382 22182313 1 17896620413052706918 23419403 2 17684403592345304107 23559900 14 17400318328292447221 238 59 18192981630747843254 27425 322 17416434045644655376 3552219 110 16971972160264586216 376196 1 17678994055177063476 44802255 64 18260832644302192254 46194498 28 17830710094722047981 469060 322 17607255538649117634 57527585 21 16771273763003261424 59444896 2 16235544294100556207 59755656 520 17915206639714093304 70251023 43 17691105055840394661 > 631.96 7.21 5.48 3.97 6.96 12.52 -3.33 -8.78 1.93 0.46 2.89 -7.82 -3.96 1.94 > 1379.43 > 345.1 > 2 5 10 $$$$