60187000 -OEChem-05062414183D 71 76 0 1 0 0 0 0 0999 V2000 4.4353 3.4530 0.2852 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 2.4513 -2.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0653 -0.1177 2.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1584 2.1150 0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -5.5070 -0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 1.7243 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 1.1320 0.7819 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2245 -2.4637 0.5505 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 0.9091 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 1.3343 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 1.5012 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 1.6476 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -0.6286 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -1.1051 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -0.3069 1.1050 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8274 -1.7156 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 2.1603 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -2.8635 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 1.4385 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.4735 2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 2.2554 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -1.8687 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -3.3743 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 0.9274 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 3.3827 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -4.1490 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 1.3612 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 -3.1490 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -4.2708 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 1.0693 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 3.3857 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 2.3897 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 0.2587 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 2.3156 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 0.1845 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 1.2130 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -6.6164 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 0.5401 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 2.1844 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 2.4352 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 0.8128 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 2.7249 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 1.5742 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -0.6943 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 2.4634 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 0.7943 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -1.5139 2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 0.1368 3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9435 2.5032 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 -1.0103 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -3.8800 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 -2.8426 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -4.0975 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 0.6094 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 0.1408 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 4.3534 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 3.2449 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -4.9870 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 -3.2595 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 1.2704 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9132 0.1396 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2116 4.1345 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 3.6397 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -0.2374 3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 -0.5490 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 3.1165 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -0.6738 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9744 1.1554 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 -6.5622 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 -6.7316 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -7.5174 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 64 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 29 1 0 0 0 0 5 37 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 38 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 28 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 30 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 60187000 > 1 > 5 37 28 31 49 34 32 51 29 25 46 15 43 44 54 50 16 36 7 35 39 47 40 27 23 22 17 41 53 4 24 33 12 20 26 42 30 45 6 48 9 52 19 8 2 38 11 21 13 10 3 55 1 18 14 > 42 1 -0.19 10 0.22 11 0.22 12 0.27 13 -0.16 14 -0.33 15 0.45 17 0.57 18 -0.15 19 0.41 2 -0.57 20 0.28 21 0.06 22 -0.15 23 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.68 30 0.28 31 0.28 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.56 5 -0.36 50 0.15 58 0.15 59 0.15 6 -0.51 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.81 8 0.05 9 0.16 > 8.4 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 4 6 9 10 11 rings 5 8 13 14 16 18 rings 6 16 18 22 26 28 29 rings 6 27 32 33 34 35 36 rings 6 4 21 24 25 30 31 rings 6 7 9 12 13 14 15 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396617800000005 > 105.411 > 66.153 > 10165383 225 18409173190274626061 10190108 129 18044957880904844459 10190206 1 18264763436092436156 11115154 58 17615396400599896927 11136131 41 18260545581236231267 11331351 85 17621885713905540327 11445158 3 17899402096067555942 11513181 2 18343022186071459519 11991303 11 18335430100734725951 12788726 201 18119519079745581226 13540713 5 18042383868644557786 13583140 156 16590251001702398323 13590594 115 17688318202044527091 13911987 19 18410288078481472813 14068700 686 17766280156549574892 14114211 80 18342748377689706667 14294032 229 18337676411569572897 1454969 45 18335137597163149029 14790565 3 18411420575209304527 14856354 85 16951139498487997601 15082195 135 17759799243709287293 15276724 80 17981337990437168140 15297060 5 18342746208066492961 15324884 4 17035244158327674234 15392192 104 18337121060643088857 15775530 1 17555432282946485664 15927050 60 18412263947577738679 15968369 26 17757820144374699237 18365409 1 18338801238446664095 19053607 189 18267013956845390665 19301676 85 17909572579511233894 19319366 153 18199738151465519829 20505436 4 18041000635576918328 21304303 94 18270971120393577918 21344244 181 18200047135454742534 21365058 27 18339934736003122245 21583282 1 17822021882625297782 23559900 14 17832138321619269545 25147074 1 17968923289100395234 255183 313 18266762323005280137 3103668 31 18193837274692254095 3178227 256 18051693244254885763 3388396 114 16963255206083331212 38695281 34 18336835203612507341 4058900 60 18198071283264038905 4461854 278 18265356035334632707 46194498 28 17827921724470343573 5265222 85 18412830200714256301 563151 40 18334583468138851010 57527293 21 17604144806080799841 59755656 520 18411419518215294805 6669772 16 18270690757201779615 6679774 75 18189608337374670074 6698420 124 18201734937121868864 6703917 75 18340785779309649765 9658208 31 18272925050897239768 > 715.75 14.5 6.94 1.56 0.09 13.44 0.68 -19.63 -2.69 7.36 -2.03 -1.71 -0.18 -1.48 > 1566.071 > 392.7 > 2 5 10 $$$$