19686836 -OEChem-04192419523D 52 55 0 0 0 0 0 0 0999 V2000 1.6316 -0.4810 1.4586 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 3.7068 1.6366 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 2.2880 -1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3279 -0.0778 1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 -0.2908 -1.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 0.4072 -2.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 1.4852 0.8682 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 0.7837 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 1.8021 0.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 -1.1081 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -1.9056 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -3.0267 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -3.7855 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 -2.8609 1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 -1.5693 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 1.4160 2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 0.6484 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 1.6554 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 0.8754 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 0.1685 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 0.6250 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 2.2253 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 -0.0478 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 0.9224 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -0.8963 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 -2.2629 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 -2.5131 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 -1.2817 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 3.0982 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 -1.2600 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -2.3470 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 -2.5987 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -3.7206 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 -4.2363 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 -4.6076 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 -3.3717 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 -2.6487 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 2.0829 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 0.3960 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 -0.3964 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 0.8427 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 1.5028 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 2.6885 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 1.8827 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 0.1581 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 2.5338 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9241 -2.9906 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 -3.4711 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8335 -0.9574 -3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 2.9260 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.8824 -3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 4.1468 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 22 2 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 23 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 24 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 19686836 > 1 > 1 83 96 32 50 72 110 107 106 100 49 43 109 40 15 53 75 112 101 3 31 91 104 123 34 21 76 120 60 68 29 51 69 77 90 108 87 119 22 105 118 114 17 25 98 55 11 88 13 59 82 95 5 67 45 103 33 86 71 16 64 92 78 47 89 62 63 58 85 66 113 70 48 39 81 38 94 9 73 35 80 4 28 20 116 79 44 7 97 37 93 65 14 56 26 18 46 84 24 102 57 74 8 12 42 23 30 52 121 111 19 6 117 10 27 61 36 2 54 122 99 115 41 > 31 1 -0.08 10 -0.18 11 0.18 14 0.18 15 -0.14 16 0.3 17 0.3 18 0.3 19 0.3 2 -0.38 20 -0.09 21 0.1 22 0.5 23 0.71 24 0.81 25 0.05 26 -0.15 27 -0.15 28 -0.01 29 0.28 3 -0.43 4 -0.57 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.28 6 -0.57 7 -0.66 8 -0.66 9 -0.49 > 9 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 10 15 20 21 rings 5 5 25 26 27 28 rings 6 10 11 12 13 14 15 rings 6 7 8 16 17 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 012C65B400000001 > 81.1157 > 45.73 > 10319926 262 15841562872968661891 10462674 125 11308629482060670149 10622 236 18192144906441248570 10928967 22 18273210920000644367 11069576 57 18408040689403612470 11545043 162 15482685584518361301 11763715 3 18200036123585961064 12616971 3 18335710390542939121 13009979 54 18125164831957918200 13383661 66 17396707953262214907 13422730 153 18260553320824528158 13911987 19 17608404485873405044 14480069 147 18335146440316520307 14848178 5 18200292404205300491 15188451 53 16773217566696082303 15250474 111 18413670205975347775 15537594 2 18341061782602779939 15705408 1 17970651610026705788 16992828 155 14355707283864269151 17138139 8 18199187480317344950 17857418 61 18343012277396764287 19319366 153 18337110197968546886 21223535 225 16371837444782165485 21703447 108 17772737498076508585 22393880 68 16588029000171600115 235170 7 16950282923095449663 23522609 53 18125753208187057169 25222932 49 18058717130680401764 2838139 119 12540706907034700818 312425 83 17676754423511577885 314194 84 18411141350589819995 34797466 226 16515688875032654719 4015057 19 17895205384743355808 44062 13 18339632327461396581 46194498 28 16444490055278732157 463206 1 18410855451923986283 5104073 3 17275102868987516139 5223283 242 16662042526811300231 6677587 24 17099441699698698300 6823239 73 16845581936798701788 7471813 234 18263649464016928624 7970288 3 18201149966918560871 960060 61 18187075178963991493 > 566.09 14.5 4.23 2.37 12.67 0.17 -0.91 11.25 -6.73 -4.32 0.73 0.08 -0.65 -5.62 > 1190.495 > 321.5 > 2 5 10 $$$$