49790119 -OEChem-04262421373D 45 48 0 1 0 0 0 0 0999 V2000 -2.3667 2.5685 0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 0.5402 -0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -0.3568 1.2391 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 1.2166 -0.4441 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6240 0.5491 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 0.4563 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -0.2712 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -0.4416 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 -0.2839 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 0.7744 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3029 -0.8917 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 0.1668 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 0.4513 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 0.6015 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -0.8137 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -0.7742 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1318 -0.6662 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -1.6467 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 -1.8134 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -1.7821 -2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5932 0.4083 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 1.4904 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 -0.9244 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 1.3237 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2380 0.1187 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 1.3350 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 1.0953 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -0.4603 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 1.4135 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 1.5521 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -1.5083 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1094 -1.1399 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -2.4768 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 -2.7643 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -2.5641 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 -2.2874 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2869 -1.1976 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6498 0.3332 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4411 1.4130 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3849 -0.3257 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 3.0083 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 2.4412 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 -1.8576 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2436 2.1353 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -0.0104 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 41 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 27 1 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 22 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 49790119 > 0.6 > 1 42 2 133 26 58 114 34 122 10 68 25 55 93 70 131 96 111 84 128 126 7 30 59 74 27 3 78 118 21 129 46 116 51 138 115 5 86 91 22 97 71 102 89 28 69 67 77 11 40 94 98 103 17 99 135 130 95 119 13 73 121 39 123 52 90 79 49 107 64 45 101 53 65 56 127 29 136 23 20 38 117 60 120 132 14 54 113 85 19 66 37 24 32 43 48 92 18 36 109 44 12 124 62 125 81 100 134 47 41 108 15 137 57 50 16 106 9 6 87 4 35 80 61 76 75 104 8 110 88 33 83 31 112 72 105 63 82 > 36 1 -0.68 10 -0.15 11 -0.14 12 -0.14 14 -0.15 15 0.08 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 0.14 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 0.27 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.6 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 6 0.01 7 -0.2 8 0.05 9 -0.15 > 3 > 8 1 1 acceptor 1 1 donor 1 2 donor 3 2 3 6 cation 5 2 3 6 7 15 rings 6 13 16 22 23 24 25 rings 6 5 9 10 11 12 17 rings 6 8 13 14 16 18 19 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7BCA700000001 > 62.5221 > 40.623 > 10 15 16298392405052385620 10299344 5 18202847655973935447 10595046 47 18409727327186588804 10693767 8 18198064674037903550 11101153 10 18187368731120551388 11315181 36 17704069616956103897 11524674 6 15195563520345531973 11545043 162 15697710489515084795 11991303 11 17168433760814164674 12166972 35 18409451388761053896 12236239 1 18131070424663706048 12730499 353 17822014194792125722 13533116 47 18409166576657506026 13668630 136 17275109431723930844 13673619 4 17060331972699474755 13782708 43 15984529131206601359 14251758 9 13110963128149255497 14294032 229 16628584409226619368 14528608 73 18407758132268807140 14767858 380 18335698364428898782 14856354 85 17561366201704824117 15142383 8 14189578503369713354 15183329 4 18411412925472124110 15348495 7 13686001150860848998 15352257 5 16774082864502752094 15419008 47 16298103207265593941 15461852 350 14273464681958879778 15799311 1 17917720105799270255 17093844 174 15123504796873583427 18335252 98 17749117707319963195 19377110 9 18411416176783070312 20157964 124 18187367641121036334 20567600 254 16660359286331376906 21150785 3 18408882966491244254 21267235 1 18261682476395591778 21591340 7 9223237352167811639 21792961 116 12679194778389920592 220451 1 18059857246723609867 221357 26 18408885131687842580 22950370 63 18059851762297993913 2303208 19 15123789604085558950 23035841 295 17632578244803265983 23081809 10 18413103944264180466 23516275 137 17772779128810126783 23522609 53 18129685069767094609 23559900 14 18114463482368349792 335352 9 18186526489367850014 34797466 226 18342748407917891412 3545911 37 17821453460772459240 4073 2 17313397763787678570 4258327 124 16009900357933555118 4325135 7 18410011031024434093 445580 167 18336545014421355932 5265222 85 16773228634256936172 6009941 240 15841558457626418987 7226269 152 11314300638270968791 7495541 125 17775276183923790720 > 498.66 20.82 1.65 1.51 5.16 0.12 -0.24 -1.1 -4 0.3 -0.28 -2.83 -0.48 -2.75 > 1108.557 > 268.9 > 2 5 10 $$$$