60583937 -OEChem-04192414363D 55 57 0 0 0 0 0 0 0999 V2000 2.4244 -3.6757 -0.2667 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8119 -0.3413 0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 0.0816 0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7086 1.1039 -1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -2.1777 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -1.1137 0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0535 2.0833 0.2593 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 -0.4329 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 -0.9464 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 -1.5629 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.1970 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 -1.0965 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8312 0.4501 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -2.1569 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -0.6122 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -1.5357 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9729 -0.1340 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0104 0.6707 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 1.8389 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 0.5451 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 -0.8713 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -2.8893 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9894 1.1841 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9061 2.0595 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7645 2.6435 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8086 1.4433 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 0.0268 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2314 0.0466 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3053 1.9952 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1809 3.1768 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 0.2749 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 0.1266 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -1.6366 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 -1.5288 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 -2.2912 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 -2.0841 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3825 0.8647 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 0.7529 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -3.1056 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0471 -1.2171 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8682 2.3328 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 0.7667 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -1.7530 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -3.4617 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7074 2.6973 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6862 3.7249 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 2.3408 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9854 -0.2393 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0974 -0.1028 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4419 -0.9222 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1132 0.6765 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8905 2.9025 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1584 3.0602 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 4.0964 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3200 3.2417 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 4 29 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 1 0 0 0 0 20 42 1 0 0 0 0 21 27 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 60583937 > 1.4 > 1 98 32 8 47 4 17 97 74 80 59 48 82 70 40 106 64 34 86 46 99 44 78 42 23 56 6 24 71 58 53 67 29 52 102 2 79 104 57 62 105 60 28 54 27 9 87 49 68 30 15 18 14 77 45 36 89 83 41 5 72 66 37 43 81 33 85 10 69 19 25 12 35 96 20 11 90 3 7 92 21 76 84 51 103 91 100 63 16 31 39 65 75 101 61 95 13 50 26 93 94 88 55 38 22 73 > 39 1 -0.08 10 0.06 11 0.28 12 0.57 13 0.08 14 0.44 15 0.05 16 0.17 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.11 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.57 3 -0.57 30 0.06 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.49 52 0.37 6 -0.57 7 -0.55 > 11 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 14 16 22 rings 6 13 17 18 19 24 25 rings 6 15 20 21 23 26 27 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 039C700100000001 > 76.7692 > 40.597 > 10533779 47 14779534674784160256 10625338 86 17240475914301465733 10835480 77 18410015421130273019 11061554 47 17895188867270008373 11315181 36 18272370829725651145 11409948 41 16199604476763265414 11421887 45 18198330944529985144 11456790 92 13623533450459811287 11463208 3 10735868492417560517 11607047 74 10807631421671304234 12522641 68 18202285839776921270 12592606 108 9655576309611902254 14026016 60 15625678111636107596 14142895 15 18342736321932979647 14202775 3 10303513032817496861 14251920 17 18408603678707571213 14359421 15 12175637157119453732 14617042 71 18410015450577956124 15145344 44 18411703180312267997 15247644 1 13398636043675168428 15350500 55 18408044017502009547 15461852 350 17632571653283987799 155225 1 18408322207018610072 15530121 191 18271802458553955201 15840311 113 18410295778793027206 15890870 6 18412546535652053240 16087824 20 18409731794908073348 1754911 235 18131633387491434525 17686467 74 18260268548067281817 1818759 1 10807931574932198365 19301679 30 12252173035624951554 20105231 36 10447926175157930669 2026 5 9943537292757312364 20609170 114 17750521857374583403 20721686 124 17917718981552275606 20766409 102 18202009790366960737 20982279 24 11671777226427760757 21585482 111 18411139147250634208 23523787 8 16200436901507728270 23524908 199 17846227636181038478 23576562 1 16844431891076253817 24771293 8 18186801400590001791 25242607 90 10881681360278055712 2835820 83 9367358033116896840 2851757 41 8790616914086122456 306946 40 17676199170598369909 3430473 40 7997428129911341009 4073 2 18335143086100380667 44280117 145 18411417350791795383 44389302 135 12179839506944253240 4516262 110 18341895186499630830 45377200 153 15338825509432369399 54583773 228 18343299289256180687 5719381 82 10303817574707221620 636775 72 18261675879716897165 67123 10 18413387623735532887 9937071 3 10881395439720459200 9962374 69 8502364508608701922 9980921 7 18409169939542934893 > 588.68 44.9 3.37 0.88 52.53 0.64 -0.07 -42.96 -10.87 -6.1 -0.23 0.45 -0.1 0.6 > 1231.059 > 334 > 2 5 10 $$$$