60192569 -OEChem-05032421373D 72 76 0 1 0 0 0 0 0999 V2000 3.4554 0.1651 3.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 1.9225 -2.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -2.8536 1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 1.4528 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -5.6838 -1.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 0.9759 -0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 0.6302 0.5606 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 -3.2270 -0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 0.9925 1.3187 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0366 -0.4670 1.7439 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3935 -0.2667 -0.6001 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9504 -1.2713 0.4224 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2552 1.3240 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 -0.0947 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -0.5940 2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 1.9744 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 3.1683 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -2.5216 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 3.8202 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 4.2361 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -0.6309 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 0.8079 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 4.9965 -1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 5.5045 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 0.1700 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -0.4947 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3562 0.2913 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -4.4796 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 1.6919 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 -0.7923 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4287 1.7373 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -5.6644 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6370 -0.7208 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1477 0.6825 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -6.7817 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 1.7212 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -0.7752 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -0.4812 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -1.5689 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 1.1120 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 2.3965 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -0.2171 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6462 -1.6385 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 2.8802 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 4.2021 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 3.1519 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 3.9509 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 4.4037 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -1.1957 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 4.6598 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 5.7624 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 6.0949 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 6.1346 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 -2.8731 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -0.9649 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 0.0690 3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -4.5216 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -4.4815 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 2.1807 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 2.2902 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7135 -1.7909 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8107 2.7350 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6391 1.5674 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -6.5920 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 -5.5935 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0901 -1.0690 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9593 -1.4108 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9888 0.8910 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2280 0.7332 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -6.7141 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -7.7286 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -6.7473 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 56 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 28 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 21 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 M END > 60192569 > 1.2 > 1 5 7 10 8 11 9 4 6 12 3 2 > 33 1 -0.68 11 0.44 12 0.06 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.06 18 0.57 2 -0.57 21 -0.15 22 0.62 25 0.01 26 -0.15 27 -0.14 28 0.3 29 0.14 3 -0.57 30 -0.29 32 0.28 33 0.14 35 0.28 4 -0.57 49 0.15 5 -0.56 54 0.37 55 0.15 56 0.4 6 -0.66 61 0.15 7 -0.47 8 -0.73 9 0.3 > 11.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 17 19 20 23 24 rings 6 27 29 30 31 33 34 rings 6 7 14 21 22 25 26 rings 8 6 7 9 10 11 12 13 14 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396773900000001 > 86.6343 > 55.83 > 10554248 39 18339068282840104101 11181472 205 18411422771009042969 11297750 10 17549807894650103786 11445158 3 18116408466987461878 11505856 67 16888658839644016573 14400156 350 18334282159082665885 14790565 3 18194683902570674495 14849402 71 17968372446397043536 14863182 85 18342728607459709210 14955137 171 18261384521486935410 15198563 99 17042613583040771271 15324884 4 17541890449157791376 15439362 3 18338524157185476740 15664445 248 18339088072867339540 16090146 7 18200326532051962176 18681886 176 18409725179935225320 19319366 153 18272651298577714791 20505436 4 17897723408516443840 20739085 24 18267568140342825002 21049683 271 17983857783679578654 21716022 299 18049466754609610478 23559900 14 18267023852423179199 3388396 114 17689198576262462238 394222 165 18187920754718882656 4058900 60 18269851942226747201 4461854 278 17545626886117644363 5104073 3 17967534580514664113 59755656 520 17973441293674095356 6695519 79 18053686929703352923 > 675.99 11.04 8.57 1.95 26.57 12.65 1.25 -9.32 -0.24 -15.2 -5.68 -2.59 0.12 -1.3 > 1446.432 > 371.4 > 2 5 10 $$$$