55876901 -OEChem-05122406573D 52 55 0 1 0 0 0 0 0999 V2000 -3.4451 2.5323 1.7089 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 1.3537 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4423 -1.1897 0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 -0.9198 -1.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 2.3588 -0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 1.4678 -0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 0.4396 0.3428 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 1.8022 0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6260 2.6607 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 3.0430 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 3.2521 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.3231 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 -0.3564 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.1157 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 2.8523 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 -1.8212 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 2.5429 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 -2.2390 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -2.7590 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -3.5945 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 -4.1146 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 3.2416 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -4.5323 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 1.3672 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -0.6324 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 -1.4932 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9668 -2.5963 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1940 -2.9959 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4395 -2.1088 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 1.9291 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 3.5694 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 2.1600 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 3.9333 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 2.2177 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 4.2783 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 3.0214 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 0.1946 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -0.1892 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.2469 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 0.1274 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 2.5490 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 3.9305 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -1.5175 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -2.4455 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -3.9199 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -4.8447 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 4.1059 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 -5.5877 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 0.5487 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -3.0582 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8211 -3.8265 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2364 -2.0012 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 25 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 24 2 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 55876901 > 1.4 > 1 9 100 71 83 22 66 58 4 40 42 90 6 85 96 41 128 30 119 47 69 27 92 81 87 86 99 56 122 124 114 44 108 20 63 79 77 68 93 49 101 65 57 130 53 127 55 82 67 14 46 91 98 126 62 16 64 112 89 121 28 84 113 8 103 123 60 88 37 80 38 102 72 107 36 48 29 43 52 5 116 33 17 78 59 18 115 105 76 104 74 94 118 109 21 12 19 45 70 106 129 120 32 61 39 54 125 117 15 25 24 51 110 34 7 10 3 23 2 35 95 11 50 97 26 73 111 13 75 31 > 36 1 -0.08 11 0.3 13 0.14 14 0.57 15 0.24 16 -0.14 17 0.05 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.11 23 -0.15 24 0.44 25 0.71 26 0.05 27 -0.15 28 -0.15 29 -0.01 3 -0.28 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.66 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.49 8 0.3 > 10 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 17 22 24 rings 5 3 26 27 28 29 rings 5 5 8 9 10 11 rings 6 16 18 19 20 21 23 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03549D2500000001 > 51.1784 > 40.598 > 10042902 136 18195248815714455708 10622 236 18412821374366136797 10677394 325 17896907459884104270 11315621 136 18408039589965493186 11409948 35 18337104675464251383 117089 54 18410862079180057363 11963148 33 18197494236959167423 12107183 9 18052830151778286465 12633046 712 18271794692915616145 13533116 47 18339079397017641961 13989917 61 18336265763932509419 14251740 57 18412539891147554010 14347332 77 18410853248721385297 15264996 154 18341065033873003182 15361156 5 17969521315619894284 15475509 35 18201431536315642896 15728490 83 18268430144563867875 15803439 3 16884456412124547596 16067689 302 18117282678392654403 16728300 4 18272086111437046895 17492 89 18410572851618130380 19301676 85 17615960011877587295 19315092 285 18131070441849351048 19319366 153 18052254291411285492 19841028 212 18335699464273206499 20715895 44 9007052474961963502 20775438 99 18187369857002811218 208703 8 18339356371059180206 260245 28 18197493133205625039 3534868 343 18189627201039942949 373842 8 18338799017395540795 44344687 77 18187375354745813651 4435113 14 17678465388233023307 474113 269 18131339827199686911 50009960 94 18116693159275187218 5104073 3 17847063263710490361 56633871 153 18122913022974309328 6058803 2 18267888136523491536 6201320 221 18198885042502568999 6201460 15 18266741268717853850 7970288 3 18268986652298089955 > 568.1 19.67 6.67 1.31 21.71 3.1 -0.03 25.62 -1.82 -6.81 -0.39 0.1 -0.57 -3.92 > 1206.054 > 319 > 2 5 10 $$$$