44483660 -OEChem-04242404373D 80 83 0 1 0 0 0 0 0999 V2000 0.5999 2.7053 -10.7464 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 -0.4574 1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -3.8967 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -4.7657 1.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 1.5354 -4.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 1.9758 4.0808 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2039 -2.9467 1.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -0.6244 -3.7446 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 -0.0634 -5.9534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 2.8328 6.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 1.5782 6.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 3.3900 7.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 2.5312 5.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 1.8407 7.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 3.6496 8.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 2.4028 9.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 0.2026 2.3987 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2318 1.2117 3.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -0.8396 3.1818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0288 -1.8385 2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 3.0506 3.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -1.5458 4.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -4.2234 2.4197 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1459 -0.4984 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 -2.9242 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -1.6758 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -5.2519 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -4.7194 2.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 0.6321 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -1.7190 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -0.5828 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 0.5901 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 0.4043 -4.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 0.6433 -7.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 0.0099 -8.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 1.9733 -7.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 0.7065 -9.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 2.6701 -8.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 2.0366 -9.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 3.6063 6.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 0.7627 6.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 1.2269 5.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 2.6842 7.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 4.3241 7.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 3.4242 5.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 1.8037 5.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.9104 8.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 2.5478 7.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 4.4620 8.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 3.9864 9.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 1.6382 9.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 2.6422 9.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 0.7474 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 1.8690 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 0.6623 3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -0.2900 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 -1.2954 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -2.2672 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 3.7655 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 3.6056 3.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 2.6587 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -2.3802 4.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -1.9088 3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -0.8604 5.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -4.0666 3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -5.4972 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -6.1849 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -5.1095 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -3.9481 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -5.5474 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.5455 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -2.6376 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 1.5055 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -5.4555 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -1.5136 -4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -1.0277 -5.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -1.0262 -8.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 2.5333 -6.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 0.2138 -10.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 3.7058 -8.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 74 1 0 0 0 0 5 33 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 8 75 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 31 2 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 M END > 44483660 > 1.2 > 1 27 57 6 38 11 53 18 61 67 69 29 22 51 39 62 56 37 13 68 10 63 42 31 66 3 54 49 52 47 24 58 21 8 28 55 43 17 48 2 20 14 41 19 12 4 23 34 60 16 26 30 15 35 70 40 9 5 59 33 7 32 44 65 36 45 46 50 64 25 > 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6C44C00000001 > 120.8665 > 55.871 > 10677351 14 15816402743272819759 11135609 127 15242468707529177381 11135609 187 15672286494708837813 11181472 205 15681580627754637989 11297010 23 15892688045919727080 11409948 41 15184803880314404192 11607047 141 14076891549831149985 1200032 147 15378145045288283201 12098696 120 16030891086558075601 12522641 33 15671442026544429872 12522641 68 15673697224020793990 13150687 139 15893536903203120304 13248334 5 15459209808512003587 13540713 5 15757872493042754509 13947947 74 15748289183775656749 14117953 113 15885367420029831832 14400156 350 15529857901319379219 14931854 50 15608120198777006841 15183329 4 14821675789257509351 15198563 99 14729349897138414130 15274700 259 15958553040357188080 15351339 4 15678764847696552305 15439362 3 15671723484373030411 15444296 9 14867839610201043556 15773216 30 15676228192117982450 15840311 113 15522546054457558746 15890870 6 15742937804426892169 17899979 129 15746878428367472834 2026 5 11950145287699669112 20505436 4 14941857732186550763 20721686 124 15672286425689519331 21057603 323 15451332013778239834 23522609 53 15829650862688175029 23523766 6 15465690316934445154 23523787 8 14532898003035343562 23729398 52 15530425146657392699 24771293 8 15304400766075182420 24771750 20 15603323974079155498 25269216 80 14454628116681369924 255183 451 15398422286015631302 3633792 109 15890996953780857961 4017518 198 16033145154493951458 4073 2 15597412974077997695 4112364 45 14582977033611396651 4516262 110 15528732005839340308 45270241 37 15677918145932236766 45377200 153 13236419913841078180 6058803 2 15903683102352722013 > 751.93 29.97 6.37 1.34 52.06 8.57 -0.29 -48.44 -12.51 -9.55 -1.34 -1.41 0.51 -0.13 > 1581.243 > 422.8 > 2 5 10 $$$$