70689921 -OEChem-04232407053D 52 54 0 0 0 0 0 0 0999 V2000 -0.1556 0.3073 -0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8906 0.0614 -0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 0.8364 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -3.9267 0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -3.7037 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 -1.8516 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 -1.6471 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 -0.4798 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -0.2871 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -2.5072 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -2.5864 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 0.1631 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 0.5478 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -2.1799 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -0.5666 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 0.0206 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -1.9386 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -1.3406 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 1.4301 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 0.4784 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 1.7374 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4962 1.7171 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1820 2.6692 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7615 2.0454 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 3.6146 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5163 2.8312 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 3.3482 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6966 1.2071 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 1.2270 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 1.6094 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 -3.2380 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -2.5024 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -1.7939 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 1.6383 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 2.0513 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 -0.0236 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -0.2062 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -4.2657 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6020 1.1185 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 2.4189 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7229 3.4650 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0186 4.6501 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9851 3.4972 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6148 3.8438 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3285 2.6616 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6518 2.1282 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6470 3.9362 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6521 3.9603 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2355 3.1614 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2660 0.2620 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5943 0.9671 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0040 1.7591 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 38 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 70689921 > 1 > 1 31 64 12 19 58 32 13 49 38 2 34 69 25 41 48 3 37 42 9 44 56 65 39 24 11 10 28 43 45 57 8 54 27 21 55 33 23 50 52 53 15 72 60 22 59 6 68 7 63 71 29 66 46 35 14 67 16 47 5 20 17 61 18 73 62 4 40 51 30 36 70 26 > 36 1 -0.17 10 0.4 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 0.42 2 -0.36 20 0.42 21 -0.29 22 -0.29 23 -0.28 24 -0.28 25 0.14 26 0.14 27 0.14 28 0.14 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 38 0.45 39 0.15 4 -0.53 40 0.15 5 -0.57 6 0.09 7 0.09 8 0.08 9 0.08 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 3 23 25 26 hydrophobe 3 24 27 28 hydrophobe 6 1 6 7 8 9 10 rings 6 6 8 11 12 15 17 rings 6 7 9 13 14 16 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436A48100000001 > 84.5958 > 50.803 > 10 15 18113902637001638033 10050765 1 18410855455960899382 10280341 67 18271229604511346840 10411042 1 17545039763608343035 11135609 201 18335132056502362701 11409948 8 18335433379129610521 12522641 68 18201717349716017279 12895837 130 18201154455206305973 13248334 5 18050849918578587271 13540713 4 18340506507371950902 14359421 15 12031789136999293133 14394314 77 18408321103286374724 14919807 6 18341347621852034372 15152005 290 18411136931168614373 15439362 3 18340488850624032710 15778101 99 18410857693964979302 15803439 3 16630522934178293439 16067689 68 12396572976170244429 16126227 98 18411420596937829225 1768 4 18342747291490794993 19302320 297 18114187440473040924 20642791 178 18115599282143135540 21033648 29 18260272936141983799 21130935 74 18333729131115758026 21298829 104 18410293614092703252 21585482 111 18335981965294076253 23523788 1 13262678080730762073 23559900 14 18270397334585646394 24771293 8 18408039619671952061 25269216 80 17131817799675378005 255183 451 9799684905155935466 270888 7 18411698772809593587 335352 9 18265618671535237087 4073 2 18334579083626361242 4403749 210 18334860511816912907 44802255 64 17131552837945567589 4516262 110 18338791201467185461 5104073 3 18113899359746594851 6327066 14 18412543197961141917 636775 72 18340483486484082544 9896288 288 18115592702259188794 9980921 7 18187077361414514141 > 546.88 24.51 4.55 0.77 13.66 0.55 0 -38.9 -2.77 -3.87 -0.64 -0.19 -0.32 0.81 > 1172.226 > 303 > 2 5 10 $$$$