44140550 -OEChem-05082423103D 42 42 0 1 0 0 0 0 0999 V2000 -1.0913 -2.0972 -0.3547 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.0912 -0.9796 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -1.9220 -0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.2761 2.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -0.0152 -2.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 1.8057 2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 2.3320 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 -1.3721 -0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -3.1583 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -2.7123 -1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 -0.0516 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 1.9633 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 3.3933 -1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -1.3339 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -1.3616 -0.7034 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8343 -0.3666 1.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3020 0.0473 -1.2792 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0627 1.0401 1.0487 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8791 1.0205 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -0.7639 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9353 0.4181 0.3723 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1599 1.4716 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 2.9185 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -2.3317 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -1.9965 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 -0.7617 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 0.4342 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 1.5585 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 0.7950 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -2.8225 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -1.1765 3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -0.6275 -3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 1.3603 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 2.5676 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 -1.5214 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -0.4498 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 0.8520 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -4.0089 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 2.2954 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 1.0594 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -0.4759 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 3.2227 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 18 1 0 0 0 0 6 33 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 20 1 0 0 0 0 9 38 1 0 0 0 0 11 21 1 0 0 0 0 11 41 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 42 1 0 0 0 0 M END > 44140550 > 1 > 2 122 46 113 30 9 114 36 79 70 33 29 68 125 86 24 126 26 107 55 17 51 5 72 32 67 15 31 109 120 98 41 111 62 6 106 100 65 119 47 80 81 123 4 66 35 40 88 1 28 37 115 39 43 13 105 71 58 10 85 73 97 89 8 87 75 96 56 74 23 48 7 54 104 19 53 44 34 3 45 93 16 42 116 60 18 77 59 69 124 83 64 84 118 112 12 14 102 21 101 95 108 92 50 49 11 25 91 117 52 38 20 22 27 121 76 94 90 82 57 99 110 103 61 78 63 > 31 1 1.51 10 -0.7 11 -0.68 12 -0.43 13 -0.57 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.55 20 0.28 21 0.28 22 0.28 23 0.66 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.4 34 0.4 38 0.5 4 -0.68 41 0.4 42 0.06 5 -0.68 6 -0.68 7 -0.68 8 -0.55 9 -0.77 > 9.2 > 16 1 10 acceptor 1 11 acceptor 1 11 donor 1 13 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 6 14 15 16 17 18 19 rings > 23 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 02A1880600000002 > 34.6038 > 81.244 > 10498660 4 18408886269668942759 12596599 1 17275105003486093205 128993 33 18340772520507762257 14251751 93 17971763163898766412 14251757 17 17983315745799687046 14386348 128 18343308050219116913 17921350 177 15653528525348819564 18186145 218 17775013379365464555 18981168 100 18337657651068008501 20715895 44 17246084365024394301 21524375 3 18341614759526751231 23114952 82 17845669139164333412 23419403 2 17272545258928524474 23557571 272 18126848432777425834 238 59 17910368625337912093 3286 77 17131826539311124195 3524813 1 17988085619981594736 3797600 57 16951714542932206699 44154327 71 18408605872739826077 81228 2 18054490663924040931 9925002 15 15324178132610735860 > 406.75 6.7 3.44 1.79 4.41 0.79 -0.44 1.35 0.93 1.02 0.76 -1.65 0.06 0.58 > 800.313 > 243 > 2 5 10 $$$$