57369265 -OEChem-04262420043D 46 48 0 1 0 0 0 0 0999 V2000 0.2262 -0.9112 0.9802 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 2.9922 -0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 2.3288 1.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 1.6351 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 0.1766 -1.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9907 -3.7780 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 0.9442 0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 1.7177 -0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 2.5664 -0.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 0.6961 1.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2456 1.9285 0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5217 2.1493 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 0.0851 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -1.8159 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -1.1990 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 1.9396 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 0.6131 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 1.6287 -0.5678 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0447 -2.1570 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 0.1831 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 -1.8350 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 -0.3021 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 -0.6632 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -2.8162 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 -1.6332 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -1.9943 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -2.4792 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 0.8357 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 2.7287 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 1.3763 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -2.8338 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -1.8762 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 1.8272 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -3.1723 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 -0.8419 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 3.5214 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 2.4220 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 2.0186 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 0.3406 1.6089 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -0.2997 -2.5055 H 1 0 0 0 0 0 0 0 0 0 0 0 7.0416 -2.9085 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 -2.4694 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -3.8112 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -2.0051 1.7732 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.9804 -2.6434 -2.3336 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.8407 -4.2164 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 3 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M ISO 4 39 2 40 2 44 2 45 2 M END > 57369265 > 0.8 > 1 10 2 28 13 8 17 25 14 3 12 7 20 18 9 21 27 22 23 11 19 24 6 26 16 5 15 4 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 3 > 0 > 0 > 1 > 4 > 1 > 24 > 036B62B100000001 > 77.0202 > 66.285 > 10928967 22 17987236806028046423 11315621 136 18334575737725310162 11796584 16 18270118994360224284 12633257 1 15338563872534798015 13690498 29 18186802448656733621 13782708 43 17773591608548581206 14251751 18 18201715133343820402 14279260 333 18190457169590093666 15484559 13 13636156595439583556 15537594 2 18339654411850656923 17349148 13 18113614560928796968 17492 89 18338794619464444111 17909252 39 18270119153010627802 20775438 99 17548954003596727159 21054139 6 18334858368121810220 21133410 38 15746994251437542019 221357 26 18336824299112646275 221490 88 18408884053007077073 22393880 68 18040707026726973185 23379529 103 18270404888642563382 23402539 116 18263082107268630586 235170 7 16732693965657642071 23559900 14 18340193155353307937 23598288 3 18201433662925593829 249057 3 18263641758508255685 3004659 81 18115304471551037016 329604 57 18409449206310681310 3737641 26 18194687205690753395 4280585 95 18190166915493377602 439807 62 18334297582737304747 44062 13 18410008802342771245 46194498 28 17314227950505318893 463206 1 18335703780324714640 5104073 3 18131633378580065400 633830 44 16951136070809222080 6431902 208 18412257350381351742 7970288 3 17980478185694093935 > 515.21 13.49 3.81 1.3 4.43 0.69 0.2 10.19 2.56 -1.66 0.08 -0.3 -0.02 -1.27 > 1089.636 > 289.1 > 2 5 10 $$$$