56844188 -OEChem-04252408433D 74 78 0 0 0 0 0 0 0999 V2000 11.4956 -0.1162 -1.0371 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.6351 -0.6859 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 1.3077 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 -3.2150 -0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 1.3737 1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3487 -2.5667 0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -1.1044 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 1.4493 -1.3356 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 2.2469 0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0592 -3.1424 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2403 -2.6127 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8699 -3.9714 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 0.7170 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4559 -3.5056 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5422 -1.1946 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 1.1618 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -0.8016 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 0.3297 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -1.5654 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 1.1923 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3904 -0.3094 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 -2.0125 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3714 0.7449 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3037 -0.5155 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4934 -1.5089 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 1.9096 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2659 1.5932 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1982 0.3327 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 1.3870 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3855 -1.0424 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8548 -1.4976 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 2.1575 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.1154 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 2.8173 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 2.6112 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 2.5692 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 3.3033 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6391 -0.5646 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1084 -1.0199 2.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 2.1863 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0006 -0.5535 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5259 -3.4817 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1657 -2.5647 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6454 -1.8544 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6976 -4.0881 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2188 -4.8345 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 1.1900 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1346 -4.3660 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3155 -3.0381 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7534 -3.8352 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 1.0574 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 2.2225 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -1.1182 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 -1.0780 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 0.6266 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 0.5123 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -1.4153 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -2.6385 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 1.2887 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2105 0.9142 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3099 -1.3182 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2636 2.4103 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3988 0.1122 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1137 -1.0458 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 -1.8584 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 2.0213 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 1.9256 -2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 2.9849 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 2.7996 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 2.7241 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 3.9289 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 3.9746 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3898 -1.0108 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9767 -0.1813 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 40 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 59 1 0 0 0 0 9 29 1 0 0 0 0 9 40 1 0 0 0 0 9 68 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 28 2 0 0 0 0 24 61 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 30 38 1 0 0 0 0 30 64 1 0 0 0 0 31 39 2 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 33 36 2 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 40 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 41 2 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > 56844188 > 1.6 > 1 19 37 7 15 46 23 17 34 29 62 70 57 22 39 27 41 58 53 48 38 28 20 6 8 63 47 65 54 66 50 51 69 13 60 61 21 43 10 25 16 26 55 18 71 67 12 3 44 36 72 33 49 45 32 68 2 64 73 56 4 59 40 52 14 24 74 31 9 11 42 5 35 30 > 58 1 -0.19 10 0.05 11 -0.2 12 -0.2 13 0.06 14 0.3 15 0.54 18 0.3 19 0.3 2 -0.57 20 0.57 21 0.09 22 0.54 23 -0.15 24 -0.15 25 0.09 26 0.12 27 -0.15 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 0.2 38 0.19 39 -0.15 4 -0.57 40 0.57 41 -0.15 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.57 59 0.37 6 -0.51 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.66 70 0.15 73 0.15 74 0.15 8 -0.55 9 -0.55 > 13.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 6 21 23 24 27 28 29 rings 6 25 30 31 38 39 41 rings 6 26 32 33 34 35 36 rings 6 7 13 16 17 18 19 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 03635F9C00000001 > 124.0275 > 50.748 > 10100884 174 18408604790281857099 10162869 55 18113623366250303756 10190206 1 13334729108022143949 10920273 25 9511463334124614231 10952577 141 8142084256897501001 11050421 43 18413671330946017551 11146346 171 17774450361889975078 11409948 41 16153699874735016968 11421887 21 7853588919839521935 11478447 62 17967244287400083346 12013929 112 11025800865044217960 12013929 27 18188208819019087133 12013929 94 18342741793784637592 12120059 9 17967816088959439888 12522641 68 11602542040147997169 13947947 19 18261114080239282894 13974486 7 18269551814656112823 14359421 15 18187928439570935715 14918687 75 18411136948807523572 15247644 1 18263360306114424034 15399244 38 18342735178944782439 15706992 2 11455884784828918621 2026 5 18334861611165166155 20609170 45 7997431437964723872 21095123 293 9583514317870334967 21130935 74 18053102818820570474 212700 22 18412823565063546543 21585482 111 9223235148132235147 21781055 127 12607401127140871744 21792938 169 18188770677988492532 21867126 195 18410007758581082061 22002106 203 18334292076219563746 23528940 14 18335980888132296146 24203241 11 18341889723375077014 3711267 37 10447925105109616051 3986486 107 14706920744868132887 4173938 188 18342172263846081592 4339292 15 18186519895116178492 4353968 344 18114177519984225885 44280117 145 18335984168907678717 57303763 176 9007067855719547716 57303763 39 18341898520090091310 6201320 221 15213565747450687704 9962374 69 18259705610360849004 > 793.09 48.33 4.25 1.55 24.33 1.62 -0.08 47.06 -10.05 -9.75 0.59 1.57 -0.02 -2.77 > 1707.974 > 435 > 2 5 10 $$$$