60159563 -OEChem-04252422413D 59 62 0 1 0 0 0 0 0999 V2000 -4.8166 -2.2753 -0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 0.0983 1.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7997 1.1107 -0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 -0.1828 -0.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -2.0926 -0.5921 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 -0.8884 0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 0.6779 1.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 0.5073 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 3.2072 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 1.7723 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 0.8169 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 2.9015 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0535 1.9406 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -1.5874 0.8280 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2572 -1.3310 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -3.1001 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3364 -3.5407 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 -3.8717 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 4.2995 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -1.5660 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -0.8127 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 0.0443 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 0.3186 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -0.3754 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 1.2786 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 -0.1097 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 1.5443 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5352 0.8502 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2691 0.3655 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 -0.1682 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9548 3.5797 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4256 1.5451 -2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9693 2.1267 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8198 1.1168 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 -0.0797 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 2.6336 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 3.8008 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5980 2.1650 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 1.5990 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -1.2369 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -0.2605 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -1.6767 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 0.3952 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -3.2871 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -3.4792 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -3.8775 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 -4.0645 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 -4.9484 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3397 -3.6133 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 3.9860 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 4.5434 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 5.2156 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -1.1292 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 1.8392 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 -0.6849 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 2.2932 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2909 0.7008 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6770 0.5743 -2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 -0.7057 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 6 22 1 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 60159563 > 1 > 1 69 78 73 30 91 6 96 23 86 100 21 24 64 92 9 61 34 103 40 74 134 54 95 112 82 117 97 136 129 128 68 67 107 28 70 109 58 35 39 3 14 18 87 42 79 98 11 85 19 29 114 122 46 8 41 77 51 49 31 131 44 20 123 15 89 27 133 84 57 88 106 33 12 55 16 72 90 45 81 10 125 5 63 135 53 130 25 121 38 80 126 93 120 116 56 119 108 4 7 50 13 22 99 111 48 71 75 66 113 32 17 83 132 59 43 115 124 76 37 62 47 118 101 60 2 105 110 102 26 65 104 36 52 127 94 > 26 1 -0.57 14 0.18 15 0.3 17 0.3 2 -0.02 20 0.69 21 0.3 22 0.46 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 4 -0.73 43 0.37 5 -0.66 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.41 8 0.3 > 8.4 > 8 1 1 acceptor 1 3 acceptor 1 4 donor 3 6 7 22 cation 5 2 6 7 21 22 rings 6 23 24 25 26 27 28 rings 6 5 14 15 16 17 18 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0395F64B00000001 > 55.5999 > 40.597 > 10 15 11746928816121446110 10010297 198 17024569128097034955 10055352 69 11242558617804953534 10429389 16 17845667927915322420 10454371 7 18411420639460403564 10577160 183 18337668617058817658 10670039 82 18410568505290120365 10674148 151 16056882382371913697 10951579 204 18341342123977981468 11211813 163 18341618053913736652 11273773 118 18333741207882636466 11374522 174 17907866107089150949 11434127 23 18272367556042979613 11475781 23 18272643559526857648 12390115 104 18408600357954371255 12717326 150 14187357404162368900 13383668 90 17846781849052778215 13690498 29 17915735586158978495 13761468 95 17130998547264120649 14251757 5 18339920515023513673 14251764 75 18196370321764792265 14294032 229 18114457860952875188 14347329 18 18340759377828507969 14664723 55 18334301946028439356 14675019 173 17480563281423216591 14790565 3 18338230441097628883 14840074 17 17749106656390417381 14931854 50 18059276692353603805 15183329 4 18059856151533160690 15188451 53 11384119639640815926 15198563 99 18127671938019450263 15513586 35 17315092171088125877 15519825 34 11167938018885258004 15575132 122 18042115480196418669 15604295 49 18199181988136303152 15629462 23 16558482876618591112 15980000 95 17112968565785535275 16120349 67 18408890602790024827 16728433 281 18340779165361012424 16990350 14 17976814294426023048 17913733 40 14779540180309741392 19303781 99 10951466207704800725 19304152 47 18115318778620330985 21033650 10 18335420218194670346 21095123 145 9655581795593206476 21133410 127 17900825942509931397 21424621 283 18334016077531825218 21458453 9 11891634449871833358 21585480 29 11603122590043284248 21756936 100 17386007299055161242 21859007 373 18059276752382569040 23536364 44 17632577136928726457 23569914 152 17198275374533672206 24771750 20 18270399369953019071 3418910 222 17464261895610418164 3610482 184 17967536804843239766 38570 142 18337392647528520987 392239 28 13767930096211058981 4098825 35 18410858725021154182 4197921 191 18334006177616578579 4403749 210 11458421379570479562 44555599 121 17894916282690906116 48014 12 18113335310887966893 50677037 204 18337103561627954685 5283173 99 18343018925974061586 550186 7 18272085032951986095 5937810 71 18189065338530392244 6431902 208 9871743611616980885 6475588 51 18335700581208258060 6700243 42 17622763063427060950 6703917 75 18335714840192737715 7808743 9 18335691750553887115 9980921 221 18271259265492169484 > 559.27 19.84 4.4 1.64 30.28 0.87 0.09 -15.84 9.01 -9.05 -0.83 0.66 -0.42 -0.58 > 1180.412 > 312.1 > 2 5 10 $$$$