54707081 -OEChem-04162410013D 49 52 0 0 0 0 0 0 0999 V2000 1.7739 -1.2810 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 3.0258 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -1.6237 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 2.4976 0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 0.8553 -0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 2.7093 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2670 1.4757 0.4242 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 0.3073 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -0.1143 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 -0.6574 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -0.0701 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 0.5363 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 -0.6843 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 0.0341 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 2.2440 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8638 0.2434 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 1.9867 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 -0.2608 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 1.3594 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -0.4967 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2802 -2.0212 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1826 0.2046 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 -2.0390 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 0.2481 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2151 -0.1172 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5333 -2.4144 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5307 -1.4666 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 -2.5231 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4717 -0.2970 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -1.6609 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 1.0611 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9753 -0.5486 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -0.8685 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 0.7361 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 3.7098 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 2.2452 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 2.3406 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -1.5711 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4339 -2.7022 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 1.2694 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 -2.7921 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 1.2683 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9923 0.6199 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8034 -3.4579 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5711 -1.7802 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7197 -3.5849 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3250 0.3743 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6687 -2.0515 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 -1.8898 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 49 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 21 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 23 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 25 2 0 0 0 0 18 24 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 28 1 0 0 0 0 21 39 1 0 0 0 0 22 29 2 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 54707081 > 0.8 > 1 29 25 9 23 7 28 5 22 16 6 31 13 11 17 2 4 26 30 21 32 24 15 18 8 20 36 14 12 3 34 10 19 35 33 27 > 44 1 -0.57 10 -0.14 11 0.62 12 0.03 14 -0.05 15 0.69 16 -0.15 17 0.62 18 0.08 19 -0.3 2 -0.57 20 -0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 35 0.37 36 0.15 37 0.27 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.42 6 -0.49 7 0.03 8 0.3 9 0.14 > 5.4 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 7 cation 1 7 donor 5 7 13 14 16 19 rings 6 10 21 22 28 29 30 rings 6 13 16 23 25 26 27 rings 6 5 6 11 12 15 17 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 41 > 0342C38900000001 > 87.6138 > 55.914 > 10 15 17632857542231642014 10050765 1 18123189275386708966 10076449 9 17603586314097424500 10299344 5 18261112971726224546 10411042 1 18409448060229873948 10625338 86 15123505887647798850 106641 1 18201716267737036312 11135609 99 18411983602166559111 11386260 185 16443349827054958262 11456790 92 18201733868586888713 11672396 167 18340763858435011055 11719270 70 18202567284572055999 12013929 27 17972307693783065071 12592606 108 18409166614610636850 12645989 146 18333733546262289125 13248334 5 18192151723256701172 13383668 362 18127116692883650280 13673619 4 17603864498950117844 13685833 64 18407758123742123960 13885169 127 18408322155673979905 14150022 121 17346039969871225313 14251764 18 18409168835108482148 15131766 46 16412637246741585480 15198563 99 15574988425639020302 15247644 1 16370723717245449178 15840311 113 18334297609213912948 15849732 13 18272086093603101502 16120349 18 17749111140890013004 1754911 235 8574712399074781538 19301679 30 18199469862471151878 19841028 212 17968653792988888474 21130935 74 18341612650254119379 21150785 3 12396299253002282266 21267235 1 18409730647481190780 21315763 28 18411138056671695857 21792934 111 18342450448034415481 232437 2 18408885119288172474 23522609 53 18118999985577379045 23569917 315 18341338850617153487 23576562 1 8645900266741343851 25025965 108 18057877130285542767 306946 40 14045749171817939667 335352 9 18409450301853967518 3383291 50 18334293180016330842 4073 2 17898011476093374099 4340502 62 14908185252599041156 45377200 153 15358272593035862681 54039377 194 18408042901290352662 59682541 35 17988918977398300362 6691757 9 16056872555518570943 67123 10 18410293619009720802 99344 41 18342740693893559063 9962374 69 18337103566412389070 > 578.97 29.25 2.72 0.7 0.37 0.77 0.01 -19.46 4.64 1.09 -0.08 0.2 -0.02 -0.61 > 1275.336 > 307.9 > 2 5 10 $$$$