9824562 -OEChem-04242417033D 49 50 0 1 0 0 0 0 0999 V2000 3.2990 3.3615 -0.4602 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 2.3091 -2.1767 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 2.2435 -1.7694 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -2.0098 -1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -5.0517 0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -3.6148 1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 1.4013 0.5615 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9123 2.5106 1.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6745 1.7028 1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 -1.9447 -0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 1.5809 1.0850 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0037 2.5023 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 -3.8315 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9020 -3.0076 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 -3.1280 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -4.1861 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -1.0545 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 0.0971 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 0.9744 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -0.8972 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 -1.3287 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0666 0.7001 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 -0.4515 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -0.9923 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 0.3310 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 2.1993 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2401 1.3691 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 0.1408 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 1.4641 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 2.6012 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6733 4.0094 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -2.5660 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 -3.6660 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -3.3155 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -4.8415 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -4.7451 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -1.6578 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -5.5723 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 0.3023 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 -2.1970 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -0.6773 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1307 -1.9334 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 0.4104 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 -0.0118 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 2.4147 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 3.3591 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5680 4.0452 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9183 4.6810 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9357 4.3373 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 30 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 11 22 1 0 0 0 0 12 27 1 0 0 0 0 12 30 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > 9824562 > 1 > 1 122 135 98 86 149 43 77 111 56 161 110 37 66 71 83 115 124 164 143 50 45 114 91 120 87 53 21 142 150 18 137 163 131 140 146 147 141 81 12 96 62 165 60 92 155 61 154 2 90 25 166 138 68 113 67 95 103 3 159 152 75 162 127 40 72 29 136 41 33 130 15 44 108 80 93 51 52 126 145 129 78 79 76 121 100 9 97 101 123 16 106 151 117 132 27 22 13 160 8 119 10 54 4 133 88 6 63 144 39 74 134 23 64 20 38 139 35 156 65 55 112 17 84 125 31 11 94 105 48 73 82 26 7 102 99 148 30 49 69 158 153 70 59 14 58 157 19 116 24 104 107 32 118 47 46 89 34 28 128 5 36 42 57 109 85 > 40 1 -0.34 10 -0.55 11 0.91 12 -0.55 13 0.34 14 0.28 15 0.57 17 0.12 18 -0.15 19 -0.14 2 -0.34 20 0.08 21 -0.15 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 1.16 27 0.12 28 -0.15 29 -0.15 3 -0.34 30 0.57 31 0.06 37 0.37 38 0.4 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 5 -0.68 6 -0.57 7 -0.52 8 -0.52 9 -0.57 > 10 > 12 1 10 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 acceptor 6 17 18 19 21 22 23 rings 6 20 24 25 27 28 29 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0095E93200000001 > 97.5647 > 60.992 > 10483366 6 18051717463981858222 10673678 19 18271527477814715203 10937287 8 18412824681617990511 11720765 8 17487068760689524782 12107183 9 18262780927235635170 12788726 201 17976540838285486607 12925494 130 17686616845535331333 12978246 48 18261104226998710797 13398642 44 18261123954337558325 13583140 156 16444163418309752790 14251764 75 18271520906224764313 14363568 33 17977377231679483590 14790565 3 18410862083653885301 14849402 71 18191872218983767771 14950920 106 16878501383426828890 151778 21 18337110068945434853 15297060 5 18273214196922918040 15968369 153 17837490022389436635 18785283 64 18120096083380516927 1979834 28 18116160982667203461 21365058 113 16908920146331814487 21796203 349 16952784205117876258 21987483 16 18187371970849446611 23522609 53 17823139107315737924 245318 6 18260842496466851029 3178227 256 18119245065575651722 3411729 13 18267028259090935417 394071 54 18122628245927175641 5047190 36 18186810187830034245 5895379 119 18119804974955328028 6371009 1 18264468745812643591 6700243 42 17189573147885263534 7064713 232 18336541711259150468 7970288 3 8070024484746898409 9849439 229 18412824677375302993 > 565.99 14.36 6.05 1.58 12.42 5.1 -0.21 -21.55 5.67 1.12 0.04 -1 -0.51 -2.16 > 1204.029 > 315.4 > 2 5 10 $$$$