60192256 -OEChem-04242422173D 60 63 0 1 0 0 0 0 0999 V2000 2.2606 -3.8668 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 -1.6898 -0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4516 1.8325 1.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -0.7286 -0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 1.9451 -1.2105 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -1.7889 -0.0131 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9177 -0.8834 0.9122 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8527 0.2745 0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6926 0.6202 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -0.7110 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -3.0581 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -0.7095 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 0.7435 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 0.7740 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 2.0449 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4900 2.0735 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1640 2.1977 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 1.2011 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 -1.4676 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 0.2072 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 -1.3089 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.3658 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -0.3923 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -0.2295 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 -0.0927 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2981 0.0705 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 1.0261 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9232 -0.7407 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4022 1.1704 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2878 -0.5964 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0274 0.3591 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 1.3581 2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 -1.9416 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -1.1642 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 0.7684 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9662 1.4317 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -2.8565 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -3.6276 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6299 0.6963 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -0.1061 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4077 -0.0640 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1786 0.7501 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 2.0714 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 2.8944 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 2.9260 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2470 2.1193 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 3.1696 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 1.4295 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -2.2068 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 0.8011 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -4.6759 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0659 -1.9102 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 1.0842 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 -1.4904 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9850 1.9132 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7747 -1.2280 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0899 0.4715 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 2.0890 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 0.3977 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4493 1.2600 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 10 2 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 18 3 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 60192256 > 1 > 1 17 27 18 7 6 5 24 22 14 12 25 10 19 26 9 8 4 13 23 11 21 3 16 20 2 15 28 > 36 1 -0.68 10 0.57 11 0.28 12 -0.11 18 0.38 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.07 24 -0.07 25 -0.07 26 0.07 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 4 -0.51 49 0.15 5 -0.56 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 7 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 6 12 19 20 21 22 23 rings 6 26 27 28 29 30 31 rings 6 9 13 14 15 16 17 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396760000000001 > 78.7241 > 45.674 > 10 15 16153708734318968397 10162869 55 18041274465786467079 10299344 5 18201717324351920303 10533779 47 13696139653134008809 10816530 90 17822020847960419780 10835480 77 18334297586494026811 11181472 205 17488757661746361561 11315181 36 18343301467094334203 11409948 35 16588576506673072834 11456790 92 14923935769773620764 11638347 137 10519981587304590549 12082328 90 16630529514616951977 12089408 11 18202561757945619063 12236239 1 18131633361500344323 12838862 33 18262506087561188780 13782708 43 12751234779313441075 14117953 113 18261402165882858076 14118638 360 18337669724701469569 14251764 18 18343581841842193749 15183329 4 18060416881679489139 15276724 80 18339078190496335525 15419008 145 11819257954375638263 15439362 3 17979070810800341944 15461852 350 17203610406846777965 1577012 14 18202002089146804049 15840311 113 18408042914597105204 16994733 274 18334294236794361913 1754911 235 18273496783906034405 1818759 1 11383835995426332101 18365409 1 18200311172848842718 19301679 30 9078580104553454872 195137 175 18131638880791964705 20105231 36 16056879157152395143 21150785 3 18131628993898152587 21267235 1 9223239554937245658 21298829 104 18410860966630195892 21792934 111 13118273785389590455 22899556 105 10230387834348140748 23081809 10 18200871778256132123 23522609 53 17986691298047291881 23576562 1 17702373143318308981 3004659 81 18060133215947950811 3633792 109 18343867731528586384 397830 11 16878524426780887873 4073 2 18259988184733513387 4173938 188 17531254993994903795 45377200 153 16056024888146957487 4616759 239 15213019328884799893 5758199 1 18409166619100627019 6057620 51 18413103962356789451 9953998 17 14490189423853776513 > 630.97 28.98 2.51 1.53 27.27 1.56 0.23 -16.76 -7.93 -4.29 0.53 1.1 -0.41 -2.28 > 1351.537 > 345.7 > 2 5 10 $$$$