1996694 -OEChem-04242418023D 43 46 0 0 0 0 0 0 0999 V2000 -2.3065 -0.1549 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -0.8066 -0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -3.3799 0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 1.9006 1.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -0.1692 1.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3465 3.0288 -0.5624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -2.1820 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -0.8629 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -1.0442 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -2.3744 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 -0.3715 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -3.0655 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -1.2474 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -2.5808 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -0.7438 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 0.5654 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 0.1946 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 -0.2622 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 1.2507 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 -0.4658 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 1.4969 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 0.8364 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 1.6645 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 -0.0520 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0144 1.0131 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9058 2.7115 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1970 2.0806 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 3.0201 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 0.6547 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -4.0896 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -3.2446 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2929 -1.5007 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -1.3073 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 1.3039 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 0.1186 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8773 2.4929 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8800 -0.5613 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0005 1.3346 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 3.4862 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5571 2.3556 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 2.7288 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 3.8158 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 3.3990 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 10 2 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 18 2 0 0 0 0 6 26 2 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 21 26 1 0 0 0 0 21 34 1 0 0 0 0 22 27 2 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 1996694 > 0.8 > 1 123 121 26 85 84 69 99 97 63 43 98 2 113 88 15 111 109 122 55 126 114 95 61 103 118 6 76 19 100 102 115 51 91 112 106 17 90 54 5 81 79 52 89 116 74 93 86 42 71 14 124 128 39 40 110 45 120 87 70 66 60 16 77 31 80 13 37 49 72 56 47 68 94 65 48 44 27 83 28 62 105 64 50 104 38 82 21 92 108 53 23 12 101 35 32 20 3 34 9 24 22 25 30 29 18 33 119 46 57 58 36 125 10 59 117 7 78 8 67 11 96 73 127 41 107 4 75 > 40 1 -0.16 10 0.47 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.18 16 0.03 17 0.09 18 0.63 19 0.08 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.16 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.57 6 -0.62 7 0.09 8 0.08 9 0.09 > 5.2 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 10 rings 6 17 19 20 23 24 25 rings 6 6 16 21 22 26 27 rings 6 7 8 11 12 13 14 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 001E779600000001 > 107.2621 > 45.785 > 10 15 18040723537530675721 10411042 1 17831587848910801667 10554248 39 18264756684409803566 10763959 59 18271528680142281216 11135609 201 18340496552633758553 12166972 35 13398625065295160442 12236239 1 17313382400848117070 12390115 104 18409453591830993251 12403259 415 18342181123810166490 12422481 6 17240479174476886703 12778500 126 18113610159167599690 13690498 29 17345178090964122583 13782708 43 8574711282488565206 13944108 23 18125161532906531080 14020679 6 17168432652627589057 14347329 18 18342172254433318257 14347332 77 10159696902316929027 14950920 106 14851901265722209021 15183329 4 15985106292758424668 15530120 55 16341989174353933565 15980000 95 17329146871475259594 17780758 139 12107786294690065967 190975 80 11458718226277366580 21033648 29 18270673290271035904 21054139 6 12319462078098140516 21133410 127 17762324121659998736 21279426 13 18201444696469691328 21623969 137 12396293768840793960 22149856 69 11169909442653669886 2260408 40 14418412127233009490 23522609 53 17096384963390439814 23559900 14 18202005464759210778 23569914 152 17125375523933337694 23569914 2 17413265326401349416 25222932 49 9871469781966900228 2747138 104 17973170809614082643 2748736 6 18408878525574246477 2838139 119 18201997716279181357 312425 54 12324235028067677789 3459 39 18186516601213372765 376196 1 18412261731480420603 4058900 60 18335426720648504131 4144715 1 18118132583220098306 5104073 3 18113620049939777651 59682541 35 10881685754546441532 59682541 52 16702021933496488494 5969126 39 18197774621594667287 6328613 192 18334582377602500788 636775 72 18339641247813629912 6431902 208 8790887359037775137 9896288 288 17896046605465206250 > 541.9 19.52 3.58 1.27 3.18 0.3 0.1 -17.9 4.25 -3.78 -0.98 0.44 -0.56 2.14 > 1208.842 > 285 > 2 5 10 $$$$