60192373 -OEChem-04262406283D 72 76 0 1 0 0 0 0 0999 V2000 -4.6577 1.9690 -1.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 4.1143 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 -5.3519 0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -0.1275 -0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 2.3755 -0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -0.5501 -0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 0.2072 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -0.5602 -1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 0.2538 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 1.6591 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 -0.4474 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 -0.0609 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 0.6968 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 0.2941 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 1.7737 -0.4387 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5064 0.2803 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 -0.2764 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -1.8047 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 -1.8012 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 0.0585 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.8354 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 -2.1352 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5852 -0.9328 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 2.1505 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 3.5879 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 -3.0152 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 -3.0081 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 4.2650 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -4.1954 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 -4.1906 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 5.5629 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 6.3253 2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9325 -5.2810 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -0.4931 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 -1.6285 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -0.7423 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 0.9163 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 2.2505 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 1.6186 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 0.9563 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 -0.7073 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 0.6030 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 1.7599 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 2.1277 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8842 -0.1066 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 1.3725 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 0.1095 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 -2.2201 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 -2.2242 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 -0.1018 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0955 1.0960 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3418 -0.2694 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1197 -3.0593 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3876 -2.2809 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7634 -0.4863 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5585 -1.2185 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 1.5424 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 3.2049 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -3.0496 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 -2.9357 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 3.5987 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 4.4689 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -5.1212 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1351 2.2188 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 6.2172 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 5.3589 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 6.5891 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 7.2502 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 5.7248 3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 -4.6497 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 -4.9732 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 -6.2933 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 64 1 0 0 0 0 2 25 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > 60192373 > 1 > 1 6 14 33 4 22 3 15 11 8 19 20 32 26 16 25 9 23 24 29 27 28 31 21 2 17 12 7 13 10 18 30 5 > 28 1 -0.68 10 0.3 11 -0.18 12 0.27 13 0.27 14 -0.33 15 0.48 16 0.27 2 -0.57 21 -0.15 24 0.28 25 0.57 26 -0.15 27 -0.15 28 0.06 29 -0.15 3 -0.36 30 0.08 33 0.28 4 -0.81 5 -0.66 52 0.27 59 0.15 6 0.03 60 0.15 63 0.15 64 0.4 7 0.18 > 9.6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 cation 1 6 cation 1 6 donor 5 17 19 20 22 23 rings 5 6 11 14 18 21 rings 6 18 21 26 27 29 30 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396767500000001 > 74.5436 > 66.147 > 10074138 170 18340484452766906272 10411042 1 18046346598313670275 1100329 8 18410016554716951621 11049842 53 17832735403830838998 11135609 149 17618202341352130535 11136131 41 17615134283145628529 11297750 10 18120365721532472053 12107183 9 18123491603126552739 12202916 173 18272639130972471007 12293681 160 18195503945241057989 12741549 16 17845658178560912043 12788726 201 18199173002077782417 12988421 55 17905321824017454980 13140716 1 18340775943486115877 13540713 4 17684916292046889391 13955234 65 16970848987182240481 140371 6 18341903965017418204 14565420 104 17407410130388196056 14790565 3 17690278210179580706 14844126 61 18334013895303745946 14866123 147 18335139817434738331 15042514 8 18335702770928649071 15064981 194 18336276678161411156 15775530 1 18050276270404412045 15950262 2 14833339146917861401 15968369 26 16456285834659527227 16096371 109 17114671713865903632 16114785 44 18128546955268447049 17980427 26 17260740751078308796 18393751 57 17906745704339365080 20642791 105 18187082875677482407 20642791 13 18057604252936033685 21639891 77 18338234968219771737 21792965 20 18051383422610449459 22956985 138 17831013898901556476 23559900 14 18192701461198395558 283562 15 18196928869303245877 32027 91 17904478859476716059 3418910 222 18336829823195501980 3633792 109 17828185615370975013 4144715 1 18342177714470978504 4409770 3 18260822692520101751 463206 1 17899701455689578642 563151 97 17833258732226333101 57527306 92 15719948013392337821 6058803 2 18187662297289562780 6673363 416 18196667409560086716 6697151 62 18054499477249602383 70251023 43 17827923145919986763 7970288 3 17972881642272160874 79837 15 18266464191960869914 9555976 147 18410297974512890228 9896288 288 18194130624408844042 9981440 41 18046912576128851641 > 646.57 12.63 8.56 1.52 31.71 4.23 -0.14 -9.39 3.45 -17.38 6.74 -0.44 1.38 -0.03 > 1379.902 > 359.5 > 2 5 10 $$$$