54644177 -OEChem-03282421083D 62 65 0 1 0 0 0 0 0999 V2000 -0.8061 -2.2058 0.7566 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 0.5061 1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 -1.5725 1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 2.0795 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -0.9626 -0.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 -1.7908 0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 0.0874 -0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 -1.9207 -0.6336 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5114 -0.7230 -0.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.8718 -0.4549 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4999 -2.6392 -0.4174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6234 -2.3720 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 -1.2732 0.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5377 -3.3013 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -3.6170 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 0.0920 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -2.9794 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 -0.8776 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 -0.5098 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 0.1524 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 0.4723 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3769 1.5422 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4067 1.4604 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 -0.1485 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 2.3463 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2168 2.0961 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 1.8279 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 0.2189 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1541 1.2072 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1683 3.7042 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5323 3.4540 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 4.2581 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 3.2602 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -2.7540 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -1.7779 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 -2.9015 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.5276 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 -1.1394 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -3.5890 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 -4.2180 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 -3.9758 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -4.4922 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 0.0633 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 0.8399 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -0.3058 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -2.6233 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -3.6743 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 1.3727 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 -0.2225 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 0.5735 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -0.9205 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 1.9618 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6394 1.4930 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2427 2.5965 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7968 -0.2637 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1254 1.4931 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7603 4.3309 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1862 3.8856 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 5.3154 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 3.6119 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 4.0444 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 3.0530 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 54644177 > 1 > 1 27 58 105 129 127 132 102 90 115 36 122 133 53 136 38 19 74 82 116 130 12 30 141 89 99 35 139 131 125 37 11 97 45 62 64 140 31 124 96 92 106 41 42 49 23 85 51 73 40 46 48 44 103 75 25 29 71 57 134 34 15 63 81 120 47 72 101 109 66 56 126 7 78 91 70 33 10 128 98 24 20 50 5 39 135 79 112 100 108 119 87 110 76 104 83 54 107 80 118 69 121 137 68 61 21 14 77 13 67 138 123 28 8 84 22 59 88 114 9 17 4 60 52 3 111 26 43 18 32 95 113 16 55 94 86 93 2 65 117 6 > 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341CDD100000001 > 89.4305 > 55.879 > 10533779 1 18268418058658168681 10675989 125 17691131431635524553 10883706 163 18187080629294048877 11135609 201 18339648833400491435 11475781 23 18272093764678261084 11720765 8 17263573106570853359 12895837 130 18343578517795820421 12975358 362 18194704578729055881 13383668 262 10519408668938142126 13782708 43 8286196137173233654 14251764 30 9151164342547759229 14294032 229 18409726262446643636 15604295 49 18055629762919817728 15803439 3 16415189053714048247 16126227 98 18341619162485161665 16728433 281 18270422520048036892 19053607 189 18198892631118209193 19304671 126 17487067656803846837 21792964 463 17678474175883946972 21859007 373 18059567040547761856 22033318 11 18113334190117799392 22122407 14 18115598183095445408 23522609 53 17459205117575551694 23569914 2 16842152586134003912 249057 25 17531255022920873695 2748736 6 18410571756127156925 2838139 119 18343015640208197630 3525247 154 17988637450508404665 3918712 181 18265889156323652525 393628 179 18200859743130287673 393628 194 18337671919699316237 4144715 1 18261969529997639874 44555599 121 18114183077302706580 44802255 64 17703508891057940134 48014 12 18342179985886367785 5776283 40 18272926108203597513 636775 72 18340483465077597096 636775 8 7925635549020466296 9555976 147 17968670439569632522 99344 41 18409445856673813024 > 630.74 23.6 5.17 1.42 26.48 1.42 -0.15 25.61 2.42 -8.89 -0.91 1.14 0.16 -1.22 > 1341.782 > 348.9 > 2 5 10 $$$$