46700789 -OEChem-05062404003D 59 62 0 0 0 0 0 0 0999 V2000 5.3898 -3.9043 2.7219 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 5.1816 0.6750 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9145 1.0206 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -0.6619 -3.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -1.0349 -2.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -1.5193 -1.7554 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2075 -0.6618 0.8312 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6372 1.2854 2.2562 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -0.0272 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.5121 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 0.4970 -2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.5376 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -0.5532 -2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -1.0439 -2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 0.0247 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -0.3164 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 -1.5954 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -1.0340 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 1.4168 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 0.6524 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -1.2370 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 2.1244 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -1.8008 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 1.9812 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6324 1.6088 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -2.2063 2.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 3.3963 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1091 -2.7701 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 3.2531 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -2.9729 1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 3.9606 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 -0.9851 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9147 -0.0287 2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 -0.8692 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 0.3473 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -0.9435 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 0.7968 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 1.4064 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7975 -2.4492 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -1.8195 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -0.1373 -3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -1.4240 -3.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 0.0491 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 0.5163 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -0.3992 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 -1.7815 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 -2.4719 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 -1.8216 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -0.6583 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 1.7064 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 -1.6631 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 1.4590 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4127 2.6661 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -2.3665 3.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 3.9485 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 -3.3639 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 3.6916 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4357 -2.0409 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7220 -0.2894 3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 48 1 0 0 0 0 7 20 2 0 0 0 0 7 32 1 0 0 0 0 8 25 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 46700789 > 1 > 1 143 78 39 132 103 15 106 117 79 83 109 138 29 123 70 53 16 85 33 96 18 108 17 52 56 81 58 89 13 142 80 130 67 41 32 57 71 94 144 84 59 19 40 136 129 69 5 91 36 98 145 133 125 134 113 104 34 75 24 44 99 22 64 146 49 27 126 60 66 90 107 147 100 8 54 65 43 31 21 46 93 68 63 101 48 128 97 42 135 139 118 148 14 73 62 7 121 120 127 6 149 116 115 137 86 26 47 77 55 61 112 92 140 35 10 72 25 3 122 76 88 124 74 9 119 4 95 11 141 51 30 37 82 28 105 38 45 87 20 131 12 23 114 111 50 110 102 2 > 42 1 -0.19 12 0.3 13 0.3 14 0.69 15 0.29 17 0.3 18 -0.14 19 -0.14 2 -0.19 20 0.39 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.19 32 0.16 33 0.16 4 -0.57 48 0.37 49 0.15 5 -0.66 50 0.15 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 -0.73 7 -0.62 8 -0.62 9 0.28 > 10.2 > 7 1 4 acceptor 1 6 donor 1 8 acceptor 6 18 21 23 26 28 30 rings 6 19 22 24 27 29 31 rings 6 5 9 10 11 12 13 rings 6 7 8 20 25 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C898F500000001 > 84.414 > 35.523 > 10190108 129 18187648029292478964 11399510 152 18040150708778511609 11505856 67 17272281629356267487 11578080 2 18042134317959453914 1200032 147 18129110072751725636 12342043 65 17386279875044601454 12422481 6 18059853905671511933 12522641 24 18261116232002223731 12616971 3 18201711839119371391 12633257 1 18341036446079504982 13383661 66 17244139311374485186 13512321 179 17489582377509175824 13726171 33 17701546339968969264 13782708 43 17458622268627723539 14251740 57 16370732508658290031 14251764 75 17844815969560194865 14400156 147 15794797194443461338 14950920 106 18334009459150693799 15475509 35 17749111050057545194 16992779 147 18337954614161856776 16992828 155 12669254329053243203 19053607 189 17275114882011347977 20715895 44 15195273210104848698 21585480 29 17824832380459645043 21796203 349 18190159228045977402 21987483 16 18189621717284103267 249057 25 17845633929180937407 397830 11 18129121034225735175 42626532 9 17532356574863824076 4408954 64 17831304904353110578 44880568 143 11743847915963516027 5104073 3 18341327881512642575 563151 74 18261673782796300552 57634706 229 17685775032071909380 57724786 102 18272368702329735852 6703917 75 17610345218775483060 9849439 229 16988552541796667551 > 632.91 19.68 4.46 3.33 40.28 4.3 1.32 3.59 -16.76 -12.97 -2.74 1.65 -2.12 -3.35 > 1353.45 > 348.8 > 2 5 10 $$$$