60191443 -OEChem-04262411523D 69 73 0 1 0 0 0 0 0999 V2000 -0.3277 -3.8158 2.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -4.2408 0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 1.3688 -1.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6252 1.0510 1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -2.4712 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -0.8377 -0.7863 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.0610 -0.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 -1.1482 -0.5093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6223 -1.7777 -1.0047 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3475 -2.9602 -0.0539 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7602 -0.7496 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -0.9944 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -2.9354 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 -3.0752 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -2.1473 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 -1.6176 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 0.3354 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 0.2931 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -0.9110 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 1.0419 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7983 1.8210 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3408 0.4188 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2107 0.4153 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1430 2.5300 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4479 0.1243 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0548 1.4853 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8579 2.4930 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 1.1425 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1971 0.9813 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5982 1.7497 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 0.5580 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 2.3103 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4492 1.4636 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0877 3.2157 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2922 2.7925 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6539 2.0296 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -0.4475 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -2.1123 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 -3.9372 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 -1.4311 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 0.2585 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -3.2749 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 -1.9390 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -1.9943 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 -2.6485 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -2.6531 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 0.8582 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -3.7877 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 -1.4107 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 2.0791 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3245 1.7690 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4760 0.3887 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4268 -0.3292 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0790 3.4403 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5335 2.8085 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1671 -0.4001 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1564 -0.5136 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0819 1.5780 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0825 1.6137 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 -0.8790 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6469 3.5158 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3298 2.5763 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5315 -0.4763 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 2.7254 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 4.2516 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 3.5483 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9801 2.4140 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3558 2.8309 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5167 1.5285 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 48 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 33 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 29 1 0 0 0 0 7 60 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 21 51 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 3 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 60191443 > 1 > 1 53 81 40 103 67 13 52 43 79 93 27 51 83 20 108 96 47 99 12 113 91 19 89 65 38 114 28 42 46 97 94 60 45 104 82 39 77 87 102 58 55 17 56 75 84 34 64 107 66 54 37 15 112 78 11 23 88 22 106 4 110 69 25 73 105 76 68 90 29 18 115 92 14 41 100 32 85 6 49 30 7 98 72 57 59 80 8 111 10 109 48 61 95 21 24 44 101 16 35 50 36 63 70 33 9 31 74 71 26 5 62 3 86 2 > 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 22 0.07 27 0.2 28 -0.07 29 0.12 3 -0.57 30 -0.2 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 6 -0.66 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.22 9 0.11 > 9 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 21 23 24 25 26 rings 6 12 16 17 19 20 22 rings 6 29 31 32 33 34 35 rings 6 5 6 8 11 14 15 rings > 36 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 039672D300000001 > 105.8484 > 56.129 > 10049733 35 10519988175225461259 10055352 69 18131069377214042433 10930396 42 17240482512273578205 11135609 201 18411703167109711883 11409948 8 18334585664132872393 11478447 183 11600007660684952312 11966995 178 18339649945448965142 12098696 120 18411419492545789021 12592606 108 8502657004534680685 13008946 119 18412539933433297043 13008946 335 18040436590201797042 131240 88 18411420604852706305 13530399 1 17774449266441862241 13740195 50 18335986441698706257 13947947 74 18131346431794381648 14394314 77 18409443704515890116 14617042 71 18343305851607908945 14849402 71 18343586231874419921 15152005 77 11530750514142056305 15347590 135 18040434357209095089 15840311 113 18339648849599107230 19302320 297 18260267473603505948 19315958 150 18343303643292514764 20105231 36 12685079356143230488 20156587 128 14836137519874615420 20501277 279 18408324376752963805 20505436 4 18273489070345835439 21304304 249 7925624514601038713 24771293 8 18410571804004618749 25269216 80 16630229395535097533 4173938 188 18409456908510850723 474113 269 7853570202344983413 5028188 123 16773791512214447405 54039377 194 7997970185001406077 6081469 158 10519987054333903449 6204607 403 18202009811551815569 9962374 69 11241978096111233921 > 702.44 37.93 4.31 1.31 27.44 2.89 0.31 -48.77 18.01 -3.5 1.3 0.28 0.41 -0.17 > 1504.899 > 384.9 > 2 5 10 $$$$