60184293 -OEChem-04232412383D 66 70 0 1 0 0 0 0 0999 V2000 -4.7508 3.5796 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 4.0010 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -2.0003 -1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 -3.8171 0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8018 0.0351 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 2.8142 -0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -0.8650 -0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 0.7303 0.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 -0.4428 0.2979 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7768 -1.2705 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 0.3511 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 1.8136 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 0.1412 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 -0.6153 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 0.1829 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 1.2122 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 2.6701 -0.1513 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9078 -1.5825 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 0.1146 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 -1.0473 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -0.6434 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 3.3235 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 3.8547 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 -2.4308 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -1.1680 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 -1.5463 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 -3.3458 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 4.8346 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 -2.9078 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 -0.5115 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5284 0.4760 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -1.5751 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3765 -3.3050 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 1.8495 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -2.9096 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 2.0753 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 1.8929 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -0.0365 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 -1.1862 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -0.7415 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 0.9911 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 3.1451 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 -2.2882 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -2.1779 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 1.0923 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -0.1528 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 1.2981 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 2.6891 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 4.2829 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -2.8031 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3674 -1.1418 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 -4.4089 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 4.3339 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 5.2799 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 5.6414 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 3.9982 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 0.3748 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4448 -2.6870 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7361 -2.7808 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0380 -4.1642 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 1.8462 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 2.4563 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 2.3370 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 -3.3157 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9066 -3.6237 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -2.8914 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 56 1 0 0 0 0 2 23 2 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 47 1 0 0 0 0 9 25 1 0 0 0 0 9 30 1 0 0 0 0 9 57 1 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 60184293 > 1 > 3 37 76 67 1 44 70 54 47 34 77 62 68 83 29 63 88 14 66 57 85 6 22 42 72 49 51 21 86 48 50 33 64 28 69 87 26 30 41 78 32 89 13 74 10 27 35 53 20 24 61 8 80 43 18 25 81 45 58 4 55 17 39 19 65 23 38 31 46 36 12 84 40 75 2 15 79 90 11 56 82 16 52 71 60 73 7 5 9 59 > 38 1 -0.68 10 -0.41 11 0.18 12 0.3 13 -0.18 16 -0.33 17 0.48 18 0.3 19 0.3 2 -0.57 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.69 26 -0.15 27 -0.15 28 0.06 29 0.08 3 -0.57 30 0.06 31 -0.04 32 0.11 33 0.28 34 0.18 35 0.18 4 -0.36 47 0.27 5 -0.02 50 0.15 51 0.15 52 0.15 56 0.4 57 0.37 6 -0.66 7 -0.66 8 0.03 9 -0.49 > 7.6 > 14 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 cation 1 8 donor 1 9 donor 5 5 10 30 31 32 rings 5 8 13 16 20 21 rings 6 20 21 24 26 27 29 rings 6 6 11 12 13 16 17 rings 6 7 11 14 15 18 19 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039656E500000003 > 93.7241 > 71.225 > 10411042 1 18263647432713772539 11297750 10 18263636420391453517 12202916 173 18339081592348583799 13631057 29 18260546727385376251 13782708 43 18272367555943330294 14068700 675 18113902696930434607 14068700 686 18200601289663502502 14394314 77 18408326562643021363 14415360 78 17978219466366848189 14713325 29 18199751345288678432 14955137 171 18198058277512294401 15064981 194 18338812100145616396 15183329 4 8574445218313967998 15324884 4 17985233431333397993 15419008 47 18131349726518815210 15876981 60 18334861605936555253 16087824 20 18335419021096033325 16114785 44 17842005386365137961 17686467 74 17895197761977979028 17844677 252 18339928117759049666 18608769 82 18342172306964857946 19611394 137 18337676429034681602 20771845 171 17318171989283316349 21796203 349 17975730425507093435 22956985 138 17832426780165376223 23559900 14 18268140032670967731 2747138 104 18335987566373892242 3418910 222 18337400417937288580 397830 11 18342459244797162294 4073 2 18338237042974240950 4144715 1 18054234233270372318 4409770 3 18262515884893112133 5104073 3 18342451496892444930 6057620 51 18186808006945924422 9962374 69 18053663857403814499 > 666.03 18.41 5.63 1.08 27.39 4.82 -0.14 -16.21 3.71 -8.28 0.64 -0.07 0.37 3.23 > 1443.464 > 363.1 > 2 5 10 $$$$