54454 -OEChem-03122001043D 68 70 0 1 0 0 0 0 0999 V2000 2.0116 -0.6918 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 0.4901 0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -2.4480 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -2.2230 1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 0.7153 2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 1.6344 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1863 1.4685 -0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8174 0.3016 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2405 2.8400 -1.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5322 2.3703 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 0.7189 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 0.4859 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 1.0766 1.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8158 2.1060 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 0.4805 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 3.6279 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 3.3923 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 3.7111 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -0.2860 -0.3662 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0896 -0.0072 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -0.5594 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -1.9297 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -1.1849 -0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5721 -2.9027 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 -0.2746 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 0.3108 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -3.0654 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -4.2618 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -2.3355 -1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -3.5601 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 2.2783 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 0.8606 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -0.0445 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 2.6500 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 1.2574 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -0.2625 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 1.2126 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -0.3908 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 1.5751 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.6596 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 1.4313 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 -0.0763 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 4.4236 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 3.9943 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 3.2542 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 4.6823 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 3.9068 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -1.2320 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -0.9338 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -0.2031 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 0.3456 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -1.2280 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.3750 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 -1.3616 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 0.5743 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7705 -0.8300 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -2.1033 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -3.7583 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -4.1654 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -4.9888 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -4.6825 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -2.2950 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -1.3401 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 -2.9829 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -3.0099 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -4.5678 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -2.8941 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -3.5987 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 65 1 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > 54454 > 1 > 1 34 50 28 48 46 51 49 6 41 32 25 20 35 33 23 42 27 17 37 26 11 44 52 40 43 8 45 21 3 18 10 31 22 38 39 15 30 12 5 24 47 16 36 7 29 4 19 9 14 13 2 > 23 1 -0.43 10 -0.14 13 0.14 14 -0.29 16 -0.29 17 -0.15 19 0.28 2 -0.43 22 0.66 23 0.28 24 0.06 25 0.06 26 0.66 3 -0.68 4 -0.57 40 0.15 43 0.15 44 0.15 5 -0.57 6 0.14 65 0.4 8 0.28 9 0.14 > 9 > 9 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 3 24 28 29 hydrophobe 6 2 19 21 23 25 26 rings 6 6 7 9 10 16 17 rings 6 6 8 10 12 13 14 rings > 30 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D4B600000001 > 66.3698 > 45.69 > 10483366 6 18266199347682884908 11421498 54 18202007654554547273 12107183 9 17840599102392033169 12156800 1 13898295784244926502 12422481 6 18125691579637490946 12553582 1 18336830771406633487 12596602 18 17703225243138591449 12778500 126 17203059486300142040 13140716 1 18120642785351241056 13533116 47 18202560696999285923 13583140 156 17417231196449995577 1361 2 18410572928901220011 14790565 3 18194965372789038636 14863182 85 18409165549980837732 15250474 111 18125432262666436215 15297060 5 17985549094549847912 15324884 4 17336712671795354202 15664445 248 18334868220687649660 17492 54 18116454659999073076 1813 80 18261116223274904629 19301679 30 18409170983494463737 1979834 28 18411693318095775896 20028762 73 18341046436626582950 20645477 70 17969491779192947541 20739085 24 18411983537768163391 20775438 99 17471244558665872181 20775530 9 18123751954846997926 21197605 99 18047191040513310131 21421861 104 18200608994528499233 25222932 49 17604425318557744435 255183 313 17981853593314677744 338550 245 18196649811738586159 3633792 109 18341039754406563455 3737641 26 18270680866187072948 394071 54 18409735054143874203 460360 51 18335141939143249805 563151 74 16913085254721407432 6287921 2 18271811172556534743 > 588.04 11.38 5.22 1.63 18.1 1.36 0.4 3.86 3.19 -4.96 -2.34 0.16 -0.16 -0.23 > 1216.523 > 332.3 > 2 5 10 $$$$