216286 -OEChem-04252402173D 51 53 0 1 0 0 0 0 0999 V2000 -4.4424 -2.4227 -1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 0.7927 0.2618 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4980 2.1318 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 1.2388 -0.8155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4855 1.2146 1.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0698 0.7089 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.0584 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -0.0099 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 0.0130 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 2.7028 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 3.3789 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -0.5643 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 2.0676 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 0.1457 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -0.6677 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -1.7147 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 -1.8135 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 -2.3353 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8977 -0.0202 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 -1.1600 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 -1.2552 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 -2.4896 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 1.8197 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 1.5371 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 0.0053 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 0.4522 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.7251 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -0.9941 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 -0.1264 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 3.4570 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 1.9438 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 3.1913 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 3.1345 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 4.1068 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 3.8972 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 2.9857 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 1.5188 -2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 2.3442 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 0.7878 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 -0.7978 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -0.3057 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -2.1328 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -3.2250 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 0.9119 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 -3.1987 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 -1.7485 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 -0.2648 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -1.8271 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -2.7805 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -3.2660 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -2.5078 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 45 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 216286 > 0.6 > 1 16 14 20 12 17 11 13 19 7 15 5 4 10 18 9 6 8 2 3 > 22 1 -0.53 12 -0.14 14 0.41 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.29 2 -0.81 20 -0.28 21 0.14 22 0.14 4 0.14 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 0.27 7 0.14 8 -0.14 9 0.27 > 3 > 7 1 1 donor 1 2 cation 3 20 21 22 hydrophobe 3 3 10 11 hydrophobe 6 2 3 4 5 6 9 rings 6 3 4 5 7 8 12 rings 6 8 12 15 16 17 18 rings > 22 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 00034CDE00000001 > 73.3289 > 37.066 > 11315181 36 18339078173943758894 11578080 2 17274241950950951353 12363563 72 18411423950748027422 12553582 1 18334017211282275362 12633257 1 17274000002246795274 12788726 201 18191017915633389465 13004483 165 18341886389984517914 13134695 92 17984699180641241041 13533116 47 17837492213413906523 13544653 18 18340208599807173642 13583140 156 14045464384619888322 13631057 29 18411699873023205182 13911987 19 17541961113981055684 15295992 7 8718558233030357120 15475509 8 18335412462079371431 16752209 62 17895461566636450770 16945 1 17751333236229765801 17357779 13 18334288811939235222 1813 80 17988096598250579236 19784866 34 11025780007833754143 20775530 9 18193841676380111266 20871999 31 18113894936040380172 21069387 34 18055913436312680251 22620623 9 18334002870312165893 22907989 373 17895493448447655710 2306618 200 14979378553109055936 23175994 123 18336829796512211227 23419403 2 17915436463187690769 23559900 14 18335693962604677168 3027735 51 18335419002455512603 463206 1 18338514278006561647 474 4 8213882382606361927 484985 159 18059017155310231494 4921388 177 18264779761774823966 59755656 520 18052540967662034253 6786 2 17264711117578088433 84936 31 17765704011733752144 90316 7 14189571944501277330 > 441.9 7.88 3.27 1.64 11.37 0.92 0 -7.74 -2.51 -2.26 0.14 -0.66 0.2 0.24 > 934.355 > 247.2 > 2 5 10 $$$$