70807335 -OEChem-03182423313D 40 40 0 0 0 0 0 0 0999 V2000 4.8258 0.0365 1.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 0.9105 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 1.5368 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 0.3389 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -0.7439 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 2.6003 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0548 2.1820 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 1.1156 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -1.9438 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.4499 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 -2.3397 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 -3.0507 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.1327 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 -0.7555 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 0.4095 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 -0.4786 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 0.1038 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 0.3956 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 0.7227 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 -0.1342 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 2.2763 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 2.8911 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 3.5102 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 1.4673 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8693 2.5184 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 3.0499 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 0.7345 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 0.3477 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 1.9696 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -3.1481 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -1.5229 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 -2.6954 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -2.8274 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 -3.2688 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -3.9619 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 0.3571 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -1.2095 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 0.8588 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -0.7323 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 0.2375 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 40 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 M END > 70807335 > 0.6 > 1 12 17 9 13 15 19 10 18 14 4 16 20 11 8 6 3 2 5 7 > 19 1 -0.65 10 0.03 11 0.14 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.63 2 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.5 5 -0.17 9 -0.28 > 4 > 6 1 1 acceptor 1 2 acceptor 3 1 2 18 anion 3 9 11 12 hydrophobe 4 3 6 7 8 hydrophobe 6 10 13 14 15 16 17 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04386F2700000001 > 61.2174 > 30.504 > 12138202 97 18131632270388786207 12173636 292 18341325604741651437 12186901 62 18272657873777168134 12236239 1 17967531298452345435 12500047 106 18343580733434780130 12788726 201 18263081183371172891 13296909 8 18410005576347383204 13538477 17 18334565828676199520 13583140 156 17774705538043265026 13760787 5 16515684455674915110 15209294 21 18187080646610606304 15534591 1 18187367618644159739 15775835 57 18261397702272444921 16752209 62 18340471361886097983 16945 1 18412260614518995369 1741750 31 18341614772057562817 17539 30 18129370670103465911 18186145 218 17775014496415235474 18534176 82 17988926682042063011 18785283 64 17906464233699039915 19026448 4 17989491848847416450 200 152 17677328454269996083 204376 136 18337674096993832097 20510252 161 18343023319646769803 20600515 1 17698742611631464063 20645477 56 18341619204379565536 20645477 70 16056608629883511996 20871999 31 18272089430555112087 21524375 3 18262521381928862033 23402539 116 18272081755965837535 23419403 2 17273118323308134929 23493267 7 18202567267650318002 23526113 38 17417534601128383542 23557571 272 18129676286537095356 23559900 14 18130510743676425142 23598288 3 18334570270000100491 23598291 2 18041829624152521562 23598294 1 18410285934896568739 458136 41 18055924186683913475 5104073 3 18187078482168570960 559249 180 18410853223257991314 573450 72 18335691759186091554 6049 1 17631445829620900970 6992083 37 18113618971380129421 7364860 26 17549542903878576977 7471813 234 18122053475511482823 7615 1 17896043302956030012 77492 1 17967811669342860242 81228 2 18269554008824770635 9862522 239 17968926479570402348 > 358.69 7.87 2.69 1.21 7.59 1.01 0.05 -3.12 -0.11 -3.87 0.3 0.28 -0.09 -0.67 > 733.735 > 209.5 > 2 5 10 $$$$