53301255 -OEChem-05072401533D 57 60 0 1 0 0 0 0 0999 V2000 1.5075 -1.6566 2.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 0.5773 2.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 1.4089 -2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 -2.1576 -0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 5.3372 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -0.7534 -0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 -2.2205 -2.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -0.4618 -1.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.1688 0.9700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2181 -1.0673 -0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1154 -0.7566 1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -1.3674 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 1.3012 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -1.2032 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -0.3411 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 1.7786 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 0.8980 -1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -1.8018 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -1.3580 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -1.4686 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 2.2290 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 3.1344 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 -1.8945 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -2.0588 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 3.5753 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 4.0256 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.5011 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -1.9644 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -3.4535 3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -1.9715 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 6.1973 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8014 -0.8364 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 -2.0260 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 -1.6297 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 -0.0348 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -1.9466 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -2.3469 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -0.9578 -3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -1.3280 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 1.9142 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 3.5138 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -2.3966 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 4.2131 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -1.4166 3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -1.6695 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -3.7667 3.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -4.0150 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -3.7244 3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 -2.6557 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 -0.9256 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0519 -2.2223 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 5.9091 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 6.2595 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 7.2022 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 -1.8593 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 -0.5064 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 -0.1727 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 23 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 27 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 18 24 2 0 0 0 0 18 36 1 0 0 0 0 19 27 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53301255 > 1 > 1 10 7 21 14 28 20 27 17 3 26 22 6 12 15 16 25 4 18 11 24 23 9 8 5 19 13 2 > 37 1 -0.43 10 0.44 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 0.66 16 0.09 17 0.54 18 -0.15 19 0.36 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.66 28 0.28 3 -0.57 30 0.28 31 0.28 32 0.28 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.43 7 -0.57 8 -0.66 9 0.2 > 8.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 9 10 11 12 14 rings 6 12 14 18 20 23 24 rings 6 13 16 21 22 25 26 rings 6 8 9 10 13 16 17 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500700000001 > 109.1656 > 45.978 > 11421498 54 18334019358655425994 11578080 2 17703232789379935714 12156800 1 18052247402082807807 12160290 23 17841416051999582257 12788726 201 18264482897386946746 13004483 165 18272658926176258966 13134695 92 18266741466079705525 13149001 5 17827090798437975506 13692114 37 17547005231089681957 14028597 1 17968388853013131602 15163728 17 17188699083422471453 15219462 58 17907539642249698730 15664445 248 18339078306328148506 16090146 7 17250870478387431655 1813 80 18343021120381063803 20600515 1 18042391590689865576 21033648 29 17417805124503342987 21120745 212 18262511477691995224 22149856 69 16986603207731998095 23419403 2 16629672921332164714 23559900 14 18058172911412616183 2818148 4 17385997335480062527 35225 105 17981032029651501496 376196 1 17473825512352508441 59444896 2 17463696377265949363 6086070 43 18336809975950576567 6669772 16 16403897941186107378 > 612.48 6.8 6.04 2.95 6.6 13.57 -0.62 -9.75 0.82 1.1 -1.63 -3.03 -2.36 -1.24 > 1337.442 > 333.5 > 2 5 10 $$$$