5282181 -OEChem-05052407463D 73 75 0 1 0 0 0 0 0999 V2000 -8.0136 -0.9758 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 1.1099 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -0.8998 -0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6236 -0.0775 -0.5145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5239 -0.0454 0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1423 1.3918 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.3829 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -2.3200 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -0.3947 -1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8349 -0.6323 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -0.9800 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -2.9572 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -2.0582 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 0.4522 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.8826 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 0.0083 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.3488 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 1.2679 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -0.5918 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1113 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 0.0494 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 -0.6241 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 1.4241 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 -0.3235 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 1.5620 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 -0.4570 -0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5365 1.6622 -0.8154 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8931 1.0201 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 2.4288 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -0.2462 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -0.0811 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 1.8222 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 2.0137 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 2.1228 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.6372 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -3.0089 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -2.2872 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -0.1823 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -1.3235 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -1.6777 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -0.0102 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -3.2076 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 -3.9073 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -2.0257 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -2.5760 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 0.1784 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 1.5054 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -2.5002 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -2.0590 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -2.2469 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 1.0007 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -0.6926 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 0.6047 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.3119 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 1.0493 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -1.6067 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6722 1.7660 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 -0.2015 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6479 -1.6945 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4841 -1.0078 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0361 -0.3589 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7670 -0.7017 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2004 0.8791 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6828 1.6023 3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 2.5644 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3969 -1.0394 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 2.7330 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 1.0949 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3935 1.5623 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 3.4415 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 2.2983 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6202 -0.8608 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 1.5594 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 5282181 > 1 > 1 8 9 6 7 4 5 10 2 3 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 0050998500000001 > 83.5343 > 50.809 > 10 15 18341050804898739544 10299344 5 13326858829006379733 10930396 42 18339341051670471928 11136131 41 17968933063777016082 11719270 70 18334579032086552058 12422481 6 16950561061135980430 13673619 4 11025792111811275382 13811026 1 18408325471367919394 14251764 18 17240202144807092376 14767858 380 14476963389576514464 14856354 85 9943804495752370961 14955137 171 9367338224105157674 15131766 46 16301506329366746700 15183329 4 17749118768013016676 15301273 46 10881397642885298382 173720 79 17676491648817062236 18608769 82 18261966253686335195 20105231 36 8718829807913051368 20554085 129 18412820300988596194 21049683 271 12895067435951417746 21150785 3 16415478255257769236 21403212 168 17749384867418524330 21521721 280 16988849384213829486 21796203 349 11455039355102955543 21859007 373 18040989640339996892 23522609 53 13829313682938476034 23569943 247 13046483381457583832 24771293 8 18272097093341920424 2838139 119 17240484727996337077 34797466 226 16343713127403016900 4258327 124 16486408932188779704 4340502 62 18408609150047851438 5028188 123 7925622311345755968 5381727 24 15140681398099252681 6004065 56 18202284740354125664 6371009 1 18260837002713497572 6394761 36 13695585550896852808 > 585.07 22.38 2.3 1.66 6.53 0.68 0.29 -9.35 -3.59 -0.05 -0.33 1.54 0.02 2.01 > 1200.088 > 337.9 > 2 5 10 $$$$