60189003 -OEChem-04192417093D 60 63 0 1 0 0 0 0 0999 V2000 1.5023 2.1469 -0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 -1.5934 1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5273 1.5185 -1.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 -0.7721 0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -4.0857 -0.9033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 0.2092 -0.5887 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9056 -0.9566 -0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7060 -1.8220 0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6423 0.6434 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -0.6822 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 1.2342 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -0.7934 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0315 1.2916 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8596 0.4446 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7914 2.5979 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6211 1.7507 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0061 2.3990 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -3.0776 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -1.5604 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 0.1213 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 -1.4127 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 0.2689 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 -0.4980 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -0.3472 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 -0.2204 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 -0.0690 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0952 0.7938 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9408 -0.7986 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4638 0.9270 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3094 -0.6652 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0710 0.1974 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0264 2.8102 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 0.6503 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -1.2796 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -1.9130 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 1.3391 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 1.8273 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 0.7824 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 1.4821 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 0.6076 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5407 -0.2996 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 0.0441 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 3.0012 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 3.3407 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 2.4456 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5230 1.5601 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4882 3.3649 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 1.7683 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -2.3004 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 0.7156 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 2.7845 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -2.0213 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 0.9844 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3616 -1.4757 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0640 1.5964 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7823 -1.2332 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1366 0.3010 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 3.2430 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 2.7439 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8430 3.4629 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 10 2 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 18 3 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 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 47 1 0 0 0 0 17 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 60189003 > 1 > 3 26 17 28 20 15 23 9 14 32 31 12 6 18 21 24 29 5 30 1 11 27 25 8 16 4 13 10 22 19 2 7 > 36 1 -0.68 10 0.57 11 0.28 12 -0.11 18 0.38 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.07 24 -0.07 25 -0.07 26 0.07 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 4 -0.51 49 0.15 5 -0.56 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 7 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 6 12 19 20 21 22 23 rings 6 26 27 28 29 30 31 rings 6 9 13 14 15 16 17 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396694B00000003 > 80.6542 > 45.674 > 10 15 18334857225570754291 10162869 55 18337666525409627415 10411042 1 17838339584918794846 10625338 86 18412541011886910361 106641 1 17530968020231074897 10952577 141 18194974165831929236 11181472 205 17489038041574710665 11386260 185 12607398923469293090 11456790 92 18335125480870438624 12539765 74 17560808705911892143 13811026 1 18113336384708489271 14118638 360 17988369169828605137 14251764 18 17894631474238791703 14849402 71 18340488971093957553 15183329 4 16845570912176549579 15419008 91 17968928705012250101 15461852 350 16271923857489361413 1577012 14 18201994460462323871 15840311 113 18341898532743469108 17686467 74 18338232774208804377 18335252 114 16702304572583760400 18603816 31 13840271442291757113 18608769 82 18260547840372476669 19315958 150 18412269419635228755 20157964 124 18272089370462947902 2026 5 8430322337899405257 20505436 4 17775281694768336758 20771845 140 15285348540563963392 21130935 74 17822007554393170611 23576562 1 15481808234606549401 24771293 8 18261671566651334527 3092352 35 16988844982167900231 4073 2 18335143111426975091 4093350 32 18411418397735290914 4112364 45 18041565857536885044 4169191 19 18343864420372733761 49967989 163 15983956294338614301 5758199 1 18342740744873672454 59682541 35 18187931707396702857 6081469 158 12391520775510153360 6201320 82 14691188843047238073 636775 72 18338234853063834889 6438161 24 11314023591257599904 9962374 69 11891339793434788667 > 630.97 28.82 2.87 1.31 29.37 1.1 0.15 -16.15 7.83 -4.82 -0.4 0.47 -0.25 2.82 > 1351.32 > 345.5 > 2 5 10 $$$$