17473 -OEChem-04162414423D 59 61 0 1 0 0 0 0 0999 V2000 0.0408 -3.8631 -0.7807 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.4012 -2.2735 -1.1887 P 0 0 1 0 0 0 0 0 0 0 0 0 3.4550 -1.2673 -0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 0.5558 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8617 -1.4454 2.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 1.0621 2.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 -3.2965 -0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 -0.7919 -0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 1.6874 1.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -1.1247 1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 3.4349 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -2.5400 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 3.9306 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 2.7388 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -4.6817 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 2.4095 1.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -3.2625 -0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -4.6332 -2.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -2.4686 -2.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 3.3999 -2.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 0.9666 -0.6171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 3.0664 -1.6734 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 -1.3239 2.1069 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1396 0.0850 1.6590 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1610 -2.1354 0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6208 0.0771 0.2182 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4307 1.2336 0.7577 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7022 -2.5608 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.0846 1.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3438 2.3066 0.8534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5874 -0.4834 0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0051 1.7907 0.3336 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3266 2.2847 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 0.5317 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 2.7091 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 1.2884 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 2.6777 -2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -1.6351 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 0.2583 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 -3.0108 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 0.3305 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7735 1.0998 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 0.0269 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 2.6531 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -1.7043 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -3.1994 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 -1.3693 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 1.6861 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -2.3713 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 0.9292 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -0.4811 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 1.7873 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 -1.9402 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 3.1443 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 4.0172 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.9145 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 4.5483 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 -4.2131 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 -4.2146 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 23 1 0 0 0 0 5 49 1 0 0 0 0 6 24 1 0 0 0 0 6 50 1 0 0 0 0 7 28 1 0 0 0 0 8 31 1 0 0 0 0 9 27 1 0 0 0 0 9 52 1 0 0 0 0 10 29 1 0 0 0 0 10 53 1 0 0 0 0 11 30 1 0 0 0 0 11 54 1 0 0 0 0 13 35 1 0 0 0 0 13 57 1 0 0 0 0 14 33 2 0 0 0 0 15 58 1 0 0 0 0 16 35 2 0 0 0 0 17 59 1 0 0 0 0 20 37 2 0 0 0 0 21 26 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 33 1 0 0 0 0 22 37 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 28 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 42 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 43 1 0 0 0 0 30 32 1 0 0 0 0 30 44 1 0 0 0 0 31 47 1 0 0 0 0 32 35 1 0 0 0 0 32 48 1 0 0 0 0 34 36 2 0 0 0 0 34 51 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 M END > 17473 > 1.4 > 1 83 60 41 96 67 18 111 52 87 69 72 6 112 24 5 110 98 102 20 100 105 59 94 4 89 2 65 79 85 26 34 31 30 56 107 38 3 62 8 80 53 37 40 15 109 95 70 118 113 120 39 115 75 9 73 12 16 43 36 27 57 10 119 48 117 28 58 90 64 121 51 74 11 86 97 66 99 35 114 81 46 32 7 17 55 29 125 23 33 50 101 71 68 45 103 91 108 19 106 44 93 42 61 124 78 88 77 76 54 116 25 14 13 22 82 21 49 123 122 47 104 84 63 92 > 48 1 1.51 10 -0.68 11 -0.68 12 -0.54 13 -0.65 14 -0.57 15 -0.77 16 -0.57 17 -0.77 18 -0.7 19 -0.7 2 1.51 20 -0.57 21 -0.47 22 -0.49 23 0.28 24 0.28 25 0.28 26 0.58 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.56 32 0.34 33 0.69 34 -0.04 35 0.66 36 -0.14 37 0.62 4 -0.56 49 0.4 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.4 54 0.4 55 0.37 56 0.15 57 0.5 58 0.5 59 0.5 6 -0.68 7 -0.55 8 -0.55 9 -0.68 > 11.2 > 25 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 22 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 1 9 donor 3 13 16 35 anion 5 3 23 24 25 26 rings 6 21 22 33 34 36 37 rings 6 4 27 29 30 31 32 rings > 37 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 0000444100000001 > 48.6151 > 127.028 > 10032420 55 17620486035086709229 10815517 723 18336537296966095594 11513181 2 18201726162914997126 12422481 6 18118960295883556745 12553582 1 17982449600887771911 12788726 201 17981892144345566175 13965767 371 18195230140690867930 14725015 67 16101343024188387744 15001296 14 18264499536174719164 15297060 5 18059031556646486738 15420108 30 18408601470672959636 19319366 153 17610634380756865179 1979834 28 18269000782450084147 20511986 3 18335702809858031613 20764821 26 18271506659528190481 21315764 21 17682083880841239447 23559900 14 18124044420439238517 3493558 16 16761694383846953321 35225 105 17847058917329517854 463206 1 18049169057198394088 474144 1 18187656854610832933 5776283 40 18054261858441888510 6287921 2 18412829053715421134 86090 222 16387603105558139484 > 653.53 8.81 6.11 2.38 3.37 3.25 -0.69 -2.26 5.23 0.57 -2.94 -1.28 -0.4 -2.95 > 1344.975 > 375.5 > 2 5 10 $$$$