67197525 -OEChem-03282418413D 69 72 0 1 0 0 0 0 0999 V2000 -1.9628 -4.7164 -0.2006 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2102 -0.8541 -0.6259 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2845 1.2938 -0.2964 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3736 0.5072 -2.1006 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 2.5550 -1.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 2.4195 1.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 -0.1091 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 1.5062 -0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 1.1620 -0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 0.8650 0.1494 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5608 0.0223 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3469 -1.3518 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 -1.4856 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8240 1.4637 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 0.2060 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 -0.8458 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 -0.5439 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 2.4268 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 0.7821 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 1.7610 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 2.0024 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 1.2298 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -1.6278 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 3.2630 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 3.3976 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.6497 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -2.0893 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2910 1.3020 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 0.0696 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -2.2098 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1633 0.2140 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -1.0184 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -3.1329 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -1.4903 2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 -0.9463 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 -3.2535 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -3.7151 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4793 0.2911 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 1.6545 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4335 -0.0429 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5592 0.4234 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7516 -1.3767 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8233 -2.1520 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -2.1110 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 -1.9390 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7508 0.7377 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 1.8556 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -1.8855 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2406 2.9231 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 2.8143 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 4.1643 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 3.5843 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 2.6887 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 3.9757 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 2.9155 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 4.1241 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 1.4364 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.2840 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -0.1486 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 2.2007 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 0.0048 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 -1.8760 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 -1.9144 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -3.5071 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -1.8032 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -1.8521 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -0.4007 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -1.7621 2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -3.7088 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 49 1 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 15 2 0 0 0 0 8 20 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 20 50 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 36 2 0 0 0 0 30 62 1 0 0 0 0 31 35 2 0 0 0 0 31 38 1 0 0 0 0 32 35 1 0 0 0 0 32 63 1 0 0 0 0 33 37 2 0 0 0 0 33 64 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 M END > 67197525 > 1 > 1 118 35 95 56 85 66 120 113 71 13 43 101 115 3 90 50 40 27 109 59 42 44 34 68 121 33 63 116 122 20 103 53 49 110 23 112 88 81 108 107 36 65 77 82 83 117 74 105 98 41 52 119 99 114 97 111 94 24 104 39 86 96 70 67 79 51 92 62 106 15 75 72 2 64 32 60 102 46 10 91 37 61 87 11 100 93 84 28 29 78 7 14 80 48 73 25 89 54 57 12 38 16 6 8 55 18 9 47 31 69 26 5 19 21 76 45 4 58 30 22 17 > 42 1 -0.19 10 0.37 13 0.37 14 0.28 15 0.41 16 -0.15 18 0.2 19 0.12 2 -0.34 20 0.16 21 0.57 22 -0.14 26 0.3 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 0.19 38 1.16 4 -0.34 48 0.15 49 0.4 5 -0.68 50 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.84 8 -0.62 9 -0.48 > 9 > 9 1 5 acceptor 1 5 donor 1 6 acceptor 3 18 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 28 29 31 32 35 rings 6 23 27 30 33 36 37 rings 6 8 15 16 17 19 20 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04015A5500000001 > 151.0895 > 45.671 > 10032420 55 18129931304900748601 10930396 42 18266432435468965792 1100329 8 18340205309719676697 11007060 377 18335150786860126152 11135926 11 18336262345902380421 11421498 54 17202765878325734699 11578080 2 12613909165770280838 13150687 139 18411984628553356318 13631057 29 18272646810453486977 13811026 1 18408886247878101874 13911987 19 18410848855317942775 14068700 675 18060696204482627929 14117953 113 18335139765631075517 15131766 46 16083363192556919460 15297060 5 18131634495873344947 15849732 13 17822012016963826518 15890870 6 18409726266936796247 17492 54 18411984684719519499 18681886 176 18409441501255403745 20028762 73 18201718410092754646 20511986 3 17968093174922457712 21133410 90 17058937851969271659 21583282 1 17605009176707505172 23559900 14 18261955257958517201 23569917 315 18340210683442150390 3383291 50 18342455916292765098 350125 39 18410295817737954012 392239 28 18342188768735610449 4258327 124 17895489128148737676 463206 1 18271801368122027399 484989 97 18194398021528016151 5486654 2 18412830195928503349 59755656 520 18261385671926825647 6009941 240 17240768410470388386 6086070 43 17631455742911724626 6371009 1 18411982446962774568 9896288 288 17772475594685490768 > 726.25 17.07 4.15 1.48 12.03 2.24 -0.17 -4.58 3.5 -1.9 0 -0.74 -0.01 -1.01 > 1575.887 > 401.7 > 2 5 10 $$$$