52326282 -OEChem-04252401443D 56 58 0 1 0 0 0 0 0999 V2000 0.2540 2.9127 0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 1.1514 0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 2.0646 -0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 1.4935 -0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 1.5067 -0.8772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7101 0.1864 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 1.4201 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 -0.9904 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 2.5250 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 2.0191 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 0.4376 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9315 0.1587 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 2.0097 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -1.0454 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 -2.1948 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -0.7822 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 -2.2223 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 -0.9855 -2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 1.2188 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -1.0758 3.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 -0.9032 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -1.7945 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 0.5180 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -2.0366 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -2.9278 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 -0.0140 2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 0.3994 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -3.0490 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 1.3954 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 3.0635 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 1.5873 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 0.3484 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 2.8166 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4532 2.1174 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 3.4384 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 0.8463 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.1499 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 1.0687 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 3.0448 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 2.0418 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -3.1209 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -3.1673 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6692 -1.9906 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.6491 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 -0.3519 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 -1.1956 3.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9531 -0.1517 3.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 -1.9019 3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 -0.1323 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -1.7128 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 0.4015 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -2.1318 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -3.7157 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -0.6232 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9165 0.2504 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -3.9313 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 52326282 > 1.4 > 1 53 39 111 18 112 82 71 114 66 129 22 113 74 42 30 107 95 35 126 34 94 91 88 29 127 20 99 23 106 81 27 50 116 24 97 108 63 96 46 124 49 98 26 40 121 78 87 44 130 47 118 61 122 28 55 38 84 67 64 13 48 58 52 120 21 128 104 54 15 75 92 117 10 68 9 83 115 123 77 73 125 17 56 5 89 90 110 79 43 11 80 45 101 16 85 59 51 60 119 93 109 105 14 4 100 57 65 69 86 37 102 19 32 7 76 41 2 31 103 8 131 33 62 36 72 6 70 3 12 25 > 39 1 -0.57 10 0.57 11 0.44 12 -0.15 13 0.48 14 -0.14 15 -0.15 16 -0.14 17 -0.15 18 0.14 19 -0.04 2 -0.28 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 -0.15 3 -0.9 30 0.36 38 0.15 4 -0.66 41 0.15 42 0.15 49 0.15 5 0.41 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.14 7 0.33 8 -0.14 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 2 19 23 26 27 rings 6 16 21 22 24 25 28 rings 6 6 8 12 14 15 17 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031E6F8A00000001 > 63.1718 > 35.522 > 10928967 22 18340786878636739663 11135609 12 18188506699863681913 11552529 35 16342842386902295039 11796584 16 17749108850786161860 12422481 6 18056733526216563386 12633257 1 18199471154654739289 13224815 77 18411698790126574023 13583140 156 17560220514372471753 14950920 106 17418099810308734955 17809404 112 18340756079588906165 19315092 285 16699729498992408887 20681651 13 17561074809516758351 21133410 58 17254264048688676327 21315759 227 17822014250204733195 23559900 14 18337391522426470380 2838139 119 14548164545887709248 3052486 1 17968097495511903458 3383291 50 18335699422009101627 392239 28 18059848446694232018 4015057 19 18127951075964563709 469060 322 17984678259617860597 508706 21 18335416864004364935 57724786 102 12030141016560796141 6371380 46 17762618391501779797 6823239 73 18337674118415654874 > 554.53 11.96 3.33 2.5 3.85 0.41 1.58 3.42 4.03 -0.15 -0.61 0.64 0.6 2.42 > 1177.877 > 310.8 > 2 5 10 $$$$