60193941 -OEChem-04202403373D 63 67 0 1 0 0 0 0 0999 V2000 3.8384 2.8291 -0.4077 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 2.2244 -1.6878 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 0.6169 1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 2.3329 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 3.4191 0.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 -5.5541 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 1.7054 -0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 1.6054 -0.1784 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0810 -2.0779 -0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 1.1039 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 1.5791 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 1.4128 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 1.9921 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -0.3935 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 -0.7162 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 0.2056 0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1085 -1.5820 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 2.0000 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 2.0212 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 -2.6307 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 0.1201 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 2.9805 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 0.6364 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2479 2.0838 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0686 0.8493 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -1.8998 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -2.8379 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -3.9734 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 3.9979 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -3.2386 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -4.2586 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -6.5533 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 2.5366 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 0.8481 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.5828 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 2.2892 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 1.8910 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 3.0397 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -0.0480 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 2.3513 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -0.9109 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 0.7001 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 3.7689 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 3.4743 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2498 0.1932 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 -0.0622 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1493 1.8248 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2231 2.5564 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4429 1.0422 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 -0.0201 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 -1.1242 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -3.5774 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 -2.1922 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 -3.3330 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -4.7272 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 4.7348 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 3.4830 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 4.5148 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -3.4756 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 0.5565 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -7.5221 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -6.5770 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2877 -6.4471 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 29 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 60 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 28 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 60193941 > 1 > 1 7 12 6 13 10 8 14 5 2 3 11 4 9 > 31 1 1.33 10 0.16 11 0.22 12 0.22 13 0.36 14 -0.16 15 -0.33 16 0.54 18 0.57 19 0.06 2 -0.57 20 -0.15 21 0.28 26 -0.15 27 0.26 28 -0.15 29 0.11 3 -0.68 30 -0.15 31 0.08 32 0.28 4 -0.65 5 -0.65 51 0.15 55 0.15 59 0.15 6 -0.36 60 0.4 7 -0.51 8 -0.85 9 0.05 > 7.2 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 4 7 10 11 12 rings 5 19 22 23 24 25 rings 5 9 14 15 17 20 rings 6 17 20 26 28 30 31 rings 6 8 10 13 14 15 16 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9500000001 > 85.4352 > 61.099 > 10050765 1 18195527228607091120 10074138 170 18123437679094460642 10190206 1 17613443659311462348 10411042 1 17114665117165329755 10930396 42 18050553051594213538 1100329 8 18340204094581873362 11014199 57 16825875059108075519 11136131 41 18334006190401903763 11227688 84 17403445278868601887 11297750 10 12709617663155339772 11513181 2 18273221927806756455 11719270 70 18339073792365227057 12422481 6 18186521029077079217 12788726 201 17832703848347061082 13140716 1 18268984293860248530 13540713 4 17771072876506828536 13540713 5 17971464346683384568 13583140 156 16878765133042100161 1361 2 18338799992225743649 13692114 37 18199170944967477243 138480 1 17762903160812916579 13911987 19 17904230056452753270 14790565 3 18411141363633041957 15400415 2 18411420613965250465 15927050 60 18340491157358613006 16728300 4 17101126920829022746 17138139 8 17700098223853438309 19319366 153 18272079466779813077 19427546 62 18410293605761101457 19591789 44 18411139117396924555 20028762 73 18200585879210321415 20739085 24 18122065299794111080 21133410 38 18201166499418769115 21197605 99 18336557092476170859 22149856 69 18269008514204081321 23558518 356 18117833524604871904 23559900 14 18049438146101554209 244849 19 17344914242496316208 283562 15 17759518168396013344 3178227 256 18194977244167770219 350125 39 18409452470954811442 4015057 19 17471841516972390613 4340502 62 18343016666547515809 5047190 48 18337962306437220875 5309563 4 17761775070219415519 6058803 2 17972308788650752984 613672 6 17110703589597059651 653340 110 17908696581489797184 6669772 16 18343027644837138438 9658208 31 18270403922580922288 9777508 108 18125434460819084745 > 618.1 10.39 7.65 1.06 11.46 13.43 -0.05 -12.59 1.82 -2.76 -1.93 -0.31 -0.78 -0.4 > 1326.609 > 348.4 > 2 5 10 $$$$