5689963 -OEChem-04262415563D 50 53 0 0 0 0 0 0 0999 V2000 -1.5651 1.9216 1.0914 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 0.8370 -1.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 1.0553 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 -1.3045 -1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 0.3318 0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -1.6534 -2.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 -2.9749 2.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8921 -2.8725 1.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 2.6177 -2.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 2.0925 2.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 2.4374 2.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 -0.1422 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 0.8492 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 -0.1163 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 0.8479 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -1.1209 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 1.7438 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3988 -1.0214 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6202 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6516 -2.0353 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -1.9854 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 1.7843 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -0.2063 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 0.7938 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 -0.6740 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 0.1486 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -0.8515 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 1.2850 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 1.8076 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2109 -0.6076 -2.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -0.5776 1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 -3.0300 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -0.1565 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 1.2583 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -1.1964 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 2.4908 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4367 -0.9734 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -0.3642 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 1.4333 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 -3.7259 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5716 -3.2300 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -0.4105 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6299 0.3323 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0302 -1.2378 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 -0.5085 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 -1.6034 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 -0.3065 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -3.5374 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -3.4958 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 -3.1374 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 26 1 0 0 0 0 5 31 1 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 7 20 1 0 0 0 0 7 40 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 28 2 0 0 0 0 11 29 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 5689963 > 1 > 1 27 38 17 19 7 22 26 18 34 40 49 16 3 25 45 37 60 39 6 20 12 42 41 28 14 15 13 50 51 33 47 52 24 2 46 57 43 32 44 23 4 55 9 59 58 56 36 35 5 48 30 10 29 21 53 54 11 8 31 > 39 1 -0.29 10 -0.34 11 -0.34 12 0.03 13 -0.17 14 0.08 15 0.37 16 -0.15 17 -0.14 18 -0.15 19 0.05 2 -0.23 20 0.08 21 0.08 22 0.71 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.43 29 0.53 3 -0.28 30 0.28 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.45 41 0.45 5 -0.36 6 -0.36 7 -0.53 8 -0.53 9 -0.57 > 7 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 3 10 11 28 29 rings 6 12 14 16 18 20 21 rings 6 19 23 24 25 26 27 rings 6 2 12 13 14 17 22 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0056D26B00000001 > 116.4319 > 50.788 > 10169797 241 17417538995782430438 10670039 82 17385994092663507803 11135609 99 18263918861920844434 11545043 162 18408317809373122985 12342043 65 18267024054333842601 13008946 113 17177980533517999197 13103583 49 14692568823063079825 13402501 40 18341055198059764587 13673619 4 18335425720538081601 13690498 29 17749391511996454157 13782708 43 18338230570025814451 14202776 33 16370997474439884141 14950920 106 13614222794374722121 15064986 266 18130232566486180904 15183329 4 17530969085330288286 15230672 131 17823680989568161187 15361156 5 18340482357329527733 15461852 350 17821446855672076560 15510800 12 18272092665193331434 1577012 14 16225769593001449020 15799311 1 17967531242781139209 16067689 68 17168963666048138786 19301676 85 16260129060501965871 21033650 10 17603866681105091041 21623969 137 18131353024827045694 22149856 69 17632592539008361312 2303208 19 18411415146334011601 23559900 14 18335128817849354893 23569943 247 16773518737828765606 25269216 80 17604160297853542143 2838139 119 14345790518226933788 3044373 233 18057068846470796143 314194 84 17489582368386834560 394071 54 16988843904151836952 4073 2 18201725003057354088 4107672 100 17748822991328213821 437815 12 18341894130391174985 439807 62 18186236247139042267 44880168 125 18267305525090101379 44880568 143 18113901542096591236 46194498 28 18335984284734288108 5104073 3 17130990855061335994 58902169 19 16153704302208163542 6009941 240 18271810056097614449 613672 6 18130781240168198792 6431902 208 17917996048704687232 6608658 132 16370718202486185733 6823239 73 18187355580141486049 86090 222 18271534177289360034 999808 66 18202006533941991957 > 605.48 22.16 2.94 2.53 8.45 0.86 0.69 10.66 2.53 -1.98 -0.54 -1.04 -0.06 7.04 > 1312.499 > 336.8 > 2 5 10 $$$$