69761627 -OEChem-05042412583D 52 55 0 0 0 0 0 0 0999 V2000 -0.0063 -3.2048 0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 0.1141 -0.5213 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -0.9516 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -1.2562 1.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 2.3014 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 3.5068 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 1.7450 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 4.5855 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 2.8266 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 4.0267 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 1.2147 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.7321 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -2.1747 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 0.1707 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -1.4146 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -2.2548 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.3650 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -0.3794 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 -2.6495 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -1.9370 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 1.2717 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 -0.1857 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 1.4453 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 0.7157 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8655 -2.7264 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 -2.0139 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -2.4085 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 2.6481 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 3.9367 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 3.1835 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 1.3188 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 0.9365 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 5.0155 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 5.4003 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 2.4094 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 3.1544 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 3.7282 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7565 4.8089 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 0.8458 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 1.6631 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 0.4215 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 0.7276 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -2.1106 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 1.8484 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -2.8994 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 -1.6274 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1497 -0.7453 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 2.1468 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 0.8450 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -3.0334 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 -1.7651 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 -2.4676 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 41 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 15 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 20 26 2 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 69761627 > 1 > 1 61 83 7 69 29 89 44 90 62 11 32 9 31 23 47 35 95 54 64 81 34 38 56 53 86 93 43 42 24 76 96 51 15 63 84 18 10 36 65 49 46 57 45 59 82 48 78 94 67 39 30 26 66 74 13 75 5 60 85 88 25 72 77 17 2 52 37 79 20 8 19 4 12 55 92 3 14 91 22 70 28 16 40 27 71 21 87 68 41 80 6 50 58 33 73 > 32 1 -0.57 11 0.27 12 0.12 13 0.54 14 -0.15 15 0.16 16 0.09 18 0.31 19 -0.15 2 -0.64 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.17 4 -0.62 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 > 7.2 > 7 1 1 acceptor 1 2 donor 1 4 acceptor 6 16 19 20 25 26 27 rings 6 17 18 21 22 23 24 rings 6 4 12 14 15 17 18 rings 6 5 6 7 8 9 10 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04287A5B00000001 > 79.7799 > 35.554 > 10050765 1 18339079286114000338 10369192 42 16123849486797653272 10411042 1 18195525029156457127 10670039 82 18335990843792245478 10871710 139 18410015455294650347 12107183 9 17973998458749589698 12107698 1 18269275836904724996 12516196 113 18195243540661822343 12553582 1 18267300026619222043 12788726 201 18409445924944974851 13540713 5 18188483589262029082 13590594 115 18268151049436343595 13911987 19 18189606318950829207 14294032 229 18342187622254012729 14765038 42 17986685783863496361 14767858 380 18268411479026357805 16087824 20 18412261715507937029 16752209 62 18410847793881090146 17138139 8 17765951153670151749 19301679 30 18410299116067635339 19427546 62 17833834868035002465 20587220 17 16979023917351312985 21033650 10 18265921140881062254 21049683 271 17755304805631754831 21236236 1 18409448098140170431 2132832 1 18189053256201683076 21641784 216 18187374271691037036 23558518 356 18262520282138322098 23559900 14 17974287926818290396 23929065 36 18270380785496893720 25147074 1 18114734963525576154 255183 451 17552636263811585287 266924 1 18187917383454391554 283562 15 18335699464141415299 4409770 3 18411975863273385975 469060 322 18266479726947257675 5080951 261 16342837950713118966 5104073 3 18187070751438174800 5171179 24 17986659579740463633 5486654 2 18341891832457382605 550186 7 18130507452908583453 59755656 520 18265050232934656756 7164475 11 18411420622538600806 7226269 152 18335700606396916215 7237137 82 18410292544634998260 7808743 9 18339360760526104912 > 534.83 12.44 5.28 1.17 16.3 4.62 -0.12 2.24 -1.57 -10.58 0.4 0.17 -0.35 -1.83 > 1155.193 > 289 > 2 5 10 $$$$