9978724 -OEChem-03292407513D 46 49 0 0 0 0 0 0 0999 V2000 -5.1471 -0.3369 1.7601 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -3.1628 -1.7164 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 2.1664 1.5359 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4171 1.3151 0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -0.6356 0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 -1.8682 1.8999 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 2.3120 -2.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4028 1.7170 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 0.8522 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 -0.8959 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -1.5046 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -0.1025 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 1.0840 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 0.3416 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 1.5333 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 3.1848 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -1.5707 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -2.2489 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.7932 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -0.8545 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -2.4090 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 -0.0486 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -1.6930 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -2.4702 -1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 1.2431 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -0.5878 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 1.9903 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 0.1596 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 1.4486 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 1.8344 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 1.8503 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 0.4787 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1711 0.4764 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9332 2.0496 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 1.9214 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 3.5959 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 3.3214 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9725 3.7976 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -3.0425 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -0.1383 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7541 0.4434 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 -1.7528 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 -3.1230 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -1.5910 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 2.9968 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -0.2618 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 21 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 30 3 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 M END > 9978724 > 0.8 > 2 7 18 16 19 5 9 14 20 1 10 17 8 6 15 3 4 12 11 13 > 36 1 -0.15 10 0.14 11 -0.2 12 0.19 13 -0.15 14 -0.18 17 0.05 18 0.08 19 -0.15 2 -0.19 21 0.19 23 -0.15 24 -0.15 25 0.07 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.19 30 0.48 31 0.15 32 0.15 39 0.15 4 -0.68 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.33 6 -0.57 7 -0.56 8 0.42 9 -0.14 > 3 > 9 1 4 acceptor 1 4 donor 1 7 acceptor 3 5 6 10 cation 3 8 15 16 hydrophobe 5 5 6 10 11 18 rings 6 17 19 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 5 9 10 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0098436400000002 > 81.8512 > 45.786 > 10074138 170 17313394460947363107 10319926 262 17749398061162542170 105312 117 18060137695456344454 10692045 39 17896029941223569482 10928967 22 8574430872469337960 11331351 85 15763333487988705102 11399510 152 17896604084225293904 11796584 16 9871209210352828666 12107183 9 17895465956572913154 12403259 118 18261957478455771054 12422481 6 18187363242420943468 12633257 1 17603585240076077468 13103583 49 12396581763482687359 13402501 40 18409164398397300321 13540713 4 18129680671815775910 13583140 156 17531511175028759142 13673619 4 9223229667321351467 13782708 43 13335828641663274616 13911987 19 17704071828162687234 14251764 30 11314305023406255680 14294032 229 18058454381566559543 144659 39 18334853943914988490 14739800 52 18043523920194366577 14950920 106 17024309836932116242 14951699 99 18040722510812270660 15238133 3 17749395871340696006 15324884 4 18123503585457703583 15840311 113 17983590607113142289 16110190 28 17894910784821666996 17980427 23 18260824942497467734 1813 80 13984660331058371586 19246450 95 13696412306927765045 1979834 28 18411428280043413732 20715895 44 18334856065508019929 20775530 9 9943524090006258413 21033648 29 18411143554298491286 21859007 373 16734091354773738557 22149856 69 18128563547354605731 23559900 14 18043830700649627167 2838139 119 18341603794031593653 34797466 226 17987801792338641613 3680242 22 17895196541242253768 4144715 1 18114192951179235034 5104073 3 17822296713376986747 54039377 194 11242240820120665208 6677587 24 17693338215628060157 7918774 8 11746930963119804200 9981440 41 18334016103291671275 > 574.75 15.55 3.22 1.86 1.57 0 -0.25 -14.18 5.25 0.03 -0.92 -0.5 0.55 1.97 > 1288.758 > 307.2 > 2 5 10 $$$$