16752 -OEChem-03182423163D 68 72 0 1 0 0 0 0 0999 V2000 3.0158 0.4687 1.2142 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -1.1740 1.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 1.3465 -2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -2.3535 -0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 0.0346 -0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5302 2.2437 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 2.3361 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9830 0.9712 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -0.9083 -0.4226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4553 -1.6474 0.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7911 -1.1880 -0.4460 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9816 0.3424 -0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9006 -1.6506 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0713 -3.1235 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 0.5904 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -3.1455 0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7394 1.1761 -0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3820 0.8680 -0.6743 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9547 -2.0097 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -1.1174 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -1.5137 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -0.0390 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -1.4235 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -3.9772 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 0.8417 -2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 2.3168 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 0.4073 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 0.0038 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 2.7672 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 1.8399 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 1.2705 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 1.1658 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 2.1695 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8781 0.0682 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2952 2.0250 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2546 0.0178 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -1.4285 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.3648 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 -3.5222 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -3.7295 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 0.7648 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 1.1751 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -3.6473 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 2.1754 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -3.0641 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 -1.9721 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -2.1449 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -0.4686 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 -0.8983 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 -2.0945 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 -1.7049 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -3.6032 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -3.9637 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -5.0197 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -0.0936 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 1.6605 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 0.9543 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -0.2135 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 3.0523 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 2.2599 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2037 -0.2652 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 0.4659 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 0.5842 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 3.8180 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 3.0383 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3648 -0.7302 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8985 2.7778 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8263 -0.8172 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 58 1 0 0 0 0 3 17 1 0 0 0 0 3 60 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 35 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 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 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 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 59 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 16752 > 1 > 1 20 8 17 24 18 3 13 22 19 14 21 7 10 5 16 9 2 11 15 23 12 6 4 > 35 1 -0.34 12 0.34 13 0.34 17 0.28 18 0.28 2 -0.68 21 0.14 22 -0.28 23 0.45 26 -0.29 27 -0.14 28 0.34 29 -0.14 3 -0.68 30 0.54 31 0.63 32 0.09 33 -0.15 34 -0.15 35 0.16 36 0.16 4 -0.57 5 -0.43 58 0.4 59 0.15 6 -0.57 60 0.4 61 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.62 > 6.4 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 10 13 14 16 rings 6 11 12 18 19 21 22 rings 6 18 22 26 27 29 30 rings 6 8 32 33 34 35 36 rings 6 9 10 11 12 15 17 rings > 36 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0000417000000001 > 128.0102 > 66.074 > 10 15 18113899372673317345 10411042 1 17689435988843192718 10673678 19 18272374135606237911 11136131 41 18041835087651674067 11456790 92 18408879629639097248 11578080 2 17344606335957855248 12035758 1 17530677714817545358 12422481 6 17313101930291958318 12539765 74 18060425685750841647 12838862 33 18336531773443649989 12925494 130 18267580389489391352 13540713 5 17170686754907625014 13673619 4 10881392141174636830 13782708 43 11530756037416269657 13811026 1 18411420630685248411 14190465 44 18189618409172328057 14565420 104 18187646869223852907 14849402 71 18341611538475424217 15183329 4 18060427893411315409 15238133 3 18334299811999119324 15510800 12 11963659002642197713 1577012 14 18343579625897421669 15840311 113 18341051834883645989 16126227 98 18341894113110669491 18608769 82 18340205289152234075 19302320 297 18260550060660332084 19611394 137 17969800738524754859 20157964 124 18343303639261375534 20554085 129 18059564806864100810 20715895 44 18411139156251778640 21033648 29 18261115200835428482 21298829 104 18411698811469717020 21403212 168 17749382668168155299 21424621 283 18412824690012233321 21521721 280 18412265013124727931 22224240 67 18335137588208892517 23559900 14 18339094769776694518 24771293 8 18410288155263051908 2838139 119 18412820262001457389 335352 9 18336271159175778782 3633792 109 18131074818652899594 3711267 37 17845664642956840657 3918712 181 18341325618207705361 4073 2 18333739009988489843 4093350 32 17704072872024304676 4173938 188 18339648936770039059 4340502 62 18408040697882387516 4516262 110 18337662045784923151 5104073 3 17242170374069532160 5372103 7 15768910507627791370 5385378 56 18334293124123369315 563151 248 15213021578692906185 57527293 21 16226332641892572918 5758199 1 18410576172059996649 59682541 35 18187373130210735809 99344 41 18409448073262150493 > 693.39 22.08 3.53 1.32 36.25 2.05 -0.27 -20.08 4.76 -1.06 1.15 -1.36 -0.1 0.3 > 1518.549 > 375.2 > 2 5 10 $$$$