69194931 -OEChem-05082413553D 41 42 0 0 0 0 0 0 0999 V2000 0.9501 -2.1257 -2.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 0.3362 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 2.3193 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -2.0869 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 -1.4388 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 -1.1162 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -0.7861 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -1.4948 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 0.6999 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -0.2262 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 -1.0979 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 -0.1897 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 0.6818 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 -0.1899 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 1.6728 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 -0.8982 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 -0.2458 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7097 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 2.9920 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 1.6779 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 2.2259 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -2.7299 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -2.7941 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.2288 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -1.7850 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.3227 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 1.3701 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 -0.1841 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 1.8688 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 1.2363 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -0.9380 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 0.0059 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -1.6875 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.3626 3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 2.8360 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 3.6778 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 3.4766 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -2.0594 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 1.6630 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 3.2738 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 2.1709 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 69194931 > 0.8 > 1 10 16 28 27 23 22 33 15 20 14 24 2 31 25 17 19 6 18 34 5 36 11 7 8 29 4 13 35 30 12 3 32 9 26 21 > 27 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 0.08 18 0.14 2 -0.23 20 0.66 21 0.06 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 31 0.15 38 0.45 4 0.29 5 -0.14 6 -0.14 7 -0.14 8 0.08 9 -0.14 > 5 > 5 1 1 donor 1 19 hydrophobe 1 3 acceptor 6 5 7 8 12 16 17 rings 6 6 9 10 11 13 14 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 041FD4B300000001 > 58.6752 > 25.372 > 10042902 136 10087637113202741480 10498660 4 17846211172437242617 105312 117 18129945705994228638 12553582 1 15482674571948317347 12596602 18 14418413351494147060 12633257 1 17895739734330029256 12892183 10 16009296626621943112 13103583 49 11602814649678068741 13544653 18 9943530738663059798 13965767 371 17315351423908632805 14178342 30 14274562999443459159 14251751 18 9367342635205239221 14251764 38 18115316698912173676 14341114 328 17821725061255716616 14848178 5 10087655770946740292 15163728 17 18336282209704047036 15209294 21 17240477044015014098 15210252 30 18130783413105659713 17834072 32 18409446994439200317 17980427 26 18188757393253634262 193927 3 12391507616036137837 19862831 5 15554443020034218455 20281475 54 9367344868466868455 20626108 58 10592043557202029922 21503847 285 18335422305332179620 21637258 2 11095888142497358676 21756936 100 18189328147230223224 21864079 5 18409726223501397517 22393880 68 16199853051340700927 23227448 37 18264772227959094807 23379529 103 13038038109737256581 23403322 49 10159704598792373461 23503958 8 9871479715788100599 23559900 14 18267587896749664407 25 1 17561366179544834683 270888 7 18409726244792072445 2838139 119 18340200907964267484 3060560 45 16056301869690777766 316301 35 8862645894149629829 3286 77 10665234739228113023 3472631 163 18334571313982608317 392239 28 16805600412526117292 427121 178 17240486870826139482 46194498 28 14906180941627856557 463206 1 10303516330476550501 474 4 18339920429229565261 5081480 168 17628110847439669844 5104073 3 17748826285246149625 5718773 13 8862935061856158633 57724786 102 18337950073916297828 633830 44 18409442557648592286 7064713 232 16443068292070160099 76465 3 9007054669204714473 7808743 9 18410007758444146129 > 414.56 10.87 2.63 1.58 0.03 1.59 -0.32 11.31 0.31 0 0.31 -0.11 -0.75 0.28 > 879.764 > 230.8 > 2 5 10 $$$$