11200569 -OEChem-04192421473D 61 62 0 0 0 0 0 0 0999 V2000 -8.8002 -1.3837 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 -1.7603 -0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9905 1.0453 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 0.5523 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2966 1.9666 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6730 1.9227 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7774 0.5356 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6447 0.9858 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 2.7830 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4181 2.7174 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5772 -0.5575 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0615 -0.3985 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 0.4320 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 -1.9863 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -0.5614 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 -0.7338 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.2769 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -1.7600 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 -2.0314 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -3.4841 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -1.0983 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 -1.3243 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -0.3268 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 -0.6161 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8858 0.6788 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 1.9348 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6557 -0.4575 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 2.0584 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0423 -0.3338 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6377 0.9241 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1131 2.9268 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5430 1.5907 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5671 0.9357 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9063 1.3240 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 3.7549 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 2.2533 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 2.9875 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4369 2.8946 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0166 2.1592 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8907 3.6968 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 1.2092 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 -2.4962 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 -2.0784 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 -2.5473 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 -1.2953 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 1.1811 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 -0.0953 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 0.5688 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 -2.4990 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 -3.9688 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -4.0202 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -3.6321 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -0.0624 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -2.3455 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 0.7046 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 1.4308 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 2.8245 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -1.4636 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2981 3.0441 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6546 -1.2204 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2288 1.9845 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 61 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 56 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 M END > 11200569 > 1 > 1 11 7 8 14 6 15 12 16 17 13 4 5 10 3 9 2 > 39 1 -0.57 11 -0.12 12 0.49 13 -0.15 14 0.14 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.14 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 0.62 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.08 4 -0.55 41 0.15 45 0.15 49 0.15 5 0.14 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 60 0.15 61 0.45 7 -0.14 8 0.06 > 7.6 > 9 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 donor 1 4 donor 3 5 9 10 hydrophobe 6 25 26 27 28 29 30 rings 6 5 6 7 8 11 12 rings > 30 > 0 > 0 > 4 > 0 > 0 > 1 > 8 > 00AAE83900000001 > 91.1239 > 45.671 > 10 15 17894911819285727762 10369192 42 18341609309265604631 10669705 176 18343585122664665862 10904742 90 18408321090659740946 11061554 47 18411411835553036496 11315181 36 18409728444864380001 11409948 41 15912783683466752988 11973864 220 17846226488481766313 12082328 90 18273213080315966247 12522641 33 18131633374401701398 12539765 74 18272937094450482758 12643181 29 12391507603088322573 12664476 115 18273210903147439617 13248334 5 18050568448092243682 14040221 310 18129371765468377911 14118638 360 15769506335218687238 14428016 86 18409730660434794362 14849402 71 18410012160923300689 15183329 4 15267338501018888011 15219723 13 17313093131186201818 15289351 153 18342734071253818808 15461852 350 17988923413640938607 155225 1 18410292505959167361 15604295 49 18270958072352134696 15690457 1 8862942771543253840 1577012 14 18408597050597698138 15840311 113 18260269668779446612 16126227 98 18409448102445830094 16758388 162 18334284354902236856 16989713 51 17345179194760486631 16992610 120 18334305284125246686 1754911 235 18272649060461871142 17686467 74 18186802509250427705 1818759 1 10592042470860374468 20105231 36 11167647825378579157 20505436 4 18409440393481603282 20721686 146 18129381498032796701 21585482 111 18262515871244053365 22224240 67 17967533463010686051 232437 2 18410292515271684518 23524908 199 17846225415661977350 23729398 52 18119812396686625106 24771293 8 18260830392889957597 249057 3 15769771386160953482 2835820 33 18114466760298932571 306946 40 17095511869849123205 395649 100 18262235629650963051 4073 2 18334861606564906547 437795 83 18059861632059487985 44280117 145 18195808694197542278 5219985 9 11600006539820249042 5265222 85 18202283585773269175 54039377 194 9871749096431967386 5758199 1 18187364320125412355 5937810 71 17845943927130789625 59682541 35 17530969085303830209 636775 72 18408041801657937893 6673363 416 18202002144892214745 67123 10 18410855468718102886 9663363 56 16370723730768101239 9689198 14 18343585131291270558 99344 41 18409730672977097350 > 594.8 38.69 2.9 0.78 54.96 0.1 0.04 -21.9 0.72 -2.58 -0.16 -0.81 -0.27 -0.29 > 1239.595 > 337.2 > 2 5 10 $$$$