51594996 -OEChem-04262414233D 60 63 0 1 0 0 0 0 0999 V2000 -3.8792 0.3836 2.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 -0.5306 -0.8577 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2391 0.9263 -0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -0.2151 -1.2638 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 -0.9806 1.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -1.0593 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -0.0093 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -0.9001 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 1.2219 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 0.3305 -1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -1.6706 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 1.7098 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 -1.2228 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 1.3655 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 2.8466 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 0.1540 1.3826 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3384 -0.6315 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 -1.3735 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 2.1579 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 3.6392 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 3.2947 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -1.1062 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 -0.4174 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 0.0300 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -2.2144 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 1.3514 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -3.3473 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6984 -2.1792 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9355 1.7842 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -3.3375 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 0.2330 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -0.8149 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 0.2544 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 -1.2623 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 -1.7073 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 2.0482 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 1.5475 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8717 0.0274 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 1.0696 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -2.3772 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 -2.1901 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 3.1352 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -0.0353 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -0.4668 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.8257 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3591 1.9069 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 4.5249 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 3.9108 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 1.2253 3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 -0.7531 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0083 0.1425 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -2.2176 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 2.1390 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 1.2496 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 -4.2364 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 -2.1201 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9358 2.7280 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5047 1.9317 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4521 1.0334 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 -4.2092 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 49 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 17 2 0 0 0 0 4 23 1 0 0 0 0 5 18 1 0 0 0 0 5 23 2 0 0 0 0 6 22 1 0 0 0 0 6 28 2 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 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 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M CHG 1 2 1 M END > 51594996 > 1 > 1 31 45 100 133 90 95 113 73 135 48 93 34 50 59 57 83 108 54 96 85 61 131 99 120 86 68 29 84 104 111 30 37 119 51 117 123 102 66 121 44 137 94 109 97 6 12 103 67 14 116 125 69 35 49 47 114 22 26 78 126 136 63 82 58 56 41 24 106 92 32 79 11 91 124 36 52 27 71 39 21 46 112 115 55 28 20 65 18 4 132 129 134 127 89 88 8 81 72 43 80 77 60 10 17 64 110 76 128 7 9 40 122 42 107 15 62 87 75 130 101 74 19 13 38 105 118 16 70 53 98 3 25 33 23 5 2 > 40 1 -0.68 10 0.37 11 0.65 12 0.1 13 -0.14 14 -0.14 15 -0.15 16 0.57 17 0.16 18 0.16 19 -0.15 2 -0.96 20 -0.15 21 -0.15 22 0.17 23 0.48 24 0.14 25 -0.15 27 -0.15 28 0.16 3 -0.84 30 -0.15 31 0.45 4 -0.62 42 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.62 52 0.15 55 0.15 56 0.15 6 -0.62 60 0.15 7 0.5 8 0.5 9 0.37 > 8.2 > 13 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 1 29 hydrophobe 1 3 cation 1 4 acceptor 1 6 acceptor 3 4 5 23 cation 6 12 14 15 19 20 21 rings 6 2 3 7 8 9 10 rings 6 4 5 13 17 18 23 rings 6 6 22 25 27 28 30 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 031346F400000001 > 90.1041 > 65.975 > 10369192 42 17346601924045659526 10674148 151 14924207353731007023 11443803 9 17969782978830470457 12403259 118 18260271837194813548 12596602 18 18411981335098754922 12616971 3 15936989448008516084 13004483 165 18339082713608315327 13583140 156 18202276970594458071 14068700 675 18262236741957179231 14279260 333 12468895608138857594 14659021 117 18334011735531243155 14844126 61 18261118465653872419 15183329 4 11815898925446988234 17686467 74 18198619041559444770 18470217 77 18335404786266866817 18608769 82 18272366534004182394 19377110 9 18040714779929010454 20511986 3 17459464459915917729 20737093 133 17475226281461355464 21033648 29 18122633751701183669 22956985 138 17404861939877656123 23559900 14 18341326769295350473 255183 313 18194420918066918569 32027 91 17839189502436768054 3663271 9 18260822684267842362 38570 142 12679193721005247830 397830 11 18344148099126031606 4280585 95 18262517117131935999 437795 51 17131549574566864506 4403749 210 18342167882478324806 44249763 50 18336543833194683692 4938544 92 18408321060341236189 5080951 261 17821720616560612861 5104073 3 18261943065194697210 5364581 5 18335423512667064824 5924683 9 18335423448278816143 6126387 218 11530749441533413484 9953998 17 18342462542951841379 > 586.61 19.84 3.81 1.55 46.18 0.87 0.14 2.43 6.6 -8.23 -0.61 0.09 0.27 1.76 > 1246.584 > 323.3 > 2 5 10 $$$$