53383504 -OEChem-04232406263D 51 56 0 1 0 0 0 0 0999 V2000 0.6125 -0.8812 -1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 0.9940 0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 0.5114 1.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 -1.0170 -0.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 0.4123 1.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 0.5210 -2.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -2.6276 -0.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 1.2981 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0028 0.2336 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 1.8655 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 1.5631 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -0.1251 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 1.5577 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -0.6364 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -0.3987 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 -1.5756 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 3.0220 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 2.8287 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 2.4065 2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 -1.6241 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 -0.9248 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 -2.8855 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 3.8595 2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 3.5528 3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 3.0383 -3.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 -2.2334 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 -3.1977 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 0.7628 -3.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.9909 -4.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.8858 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 -1.5498 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -4.0184 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -3.8371 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 2.2124 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 1.4019 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6901 3.3448 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 3.6401 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 2.1728 2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3579 -0.1746 2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -3.6418 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 4.7514 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 4.2021 3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 4.0160 -4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2481 -2.5040 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 -4.2064 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -0.0867 -4.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 2.1313 -5.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -2.9996 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -0.5940 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -5.0118 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 -4.6884 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 15 2 0 0 0 0 6 11 1 0 0 0 0 6 28 2 0 0 0 0 7 31 1 0 0 0 0 7 33 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 25 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 30 1 0 0 0 0 20 31 2 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 53383504 > 0.8 > 15 63 56 10 35 66 48 44 70 50 31 34 59 19 38 55 23 61 41 47 68 4 45 52 71 30 12 24 54 60 7 65 16 20 49 18 9 69 11 42 51 53 2 22 17 67 43 57 62 39 6 64 26 29 5 14 21 40 58 46 8 33 13 37 27 32 3 1 28 36 25 > 50 1 -0.57 10 0.12 11 0.17 12 0.63 13 0.18 14 -0.15 15 0.36 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 0.03 30 -0.15 31 0.16 32 -0.15 33 0.16 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 -0.62 7 -0.62 8 0.62 9 0.01 > 4 > 12 1 1 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 9 cation 5 3 4 9 14 16 rings 6 10 13 17 19 23 24 rings 6 14 16 21 22 26 27 rings 6 2 5 10 12 13 15 rings 6 6 11 18 25 28 29 rings 6 7 20 30 31 32 33 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E91500000000F > 101.6935 > 61.04 > 10258939 38 17531242890307810996 10554248 39 17825676819018762611 10764073 3 17984997990106055713 107951 10 16474610793953443966 11093857 51 17684950376047741390 11227688 84 17986934307592558038 11578080 2 18334287647966551812 11582403 64 16388372003599010596 12107183 9 17915482544445477491 12128747 34 18413668007342424289 12160290 23 16807549709625132989 12633046 712 18341898441704844709 12788726 201 17983317940623466026 133893 2 17343464991369916088 13583140 156 18059287781663555321 13636023 20 13407349767329016539 14863182 85 17689163721990391483 14918310 93 17389653404488866388 15219462 58 18271234010752133605 15297060 5 17473852973967048344 15324884 4 18188753055272472087 15775530 1 18191560043579974184 17980427 26 17629757035717011408 1813 80 17604152631279019915 20505436 4 16628560451809403024 21049683 118 9599377827012773447 21716022 299 17906777800460058756 21756936 100 16407593910683951464 22440779 20 18336550413015996725 23559900 14 18044107967333587947 24204213 148 17116926262807154943 24204213 265 18334852832410600303 244849 19 18339342124989905629 24893989 43 16454818928036516111 25222932 49 16551146149529052943 3552219 110 18121535442885380886 376196 1 16679704084931254036 4394409 98 15661124965397391630 469060 322 16311277765816149544 484985 159 17617669756426900042 497634 4 17976282157280016718 563151 74 17915158325811804785 57527585 103 18122323706369775368 59444896 2 17400142569060510916 621550 5 18335147461842937748 6703917 75 17478343379745647136 86090 222 18115033033760950315 9981440 41 17116566520160978464 > 643.37 8.69 5.52 3.97 4.3 1.36 -4.08 12.52 4.7 -4.31 0.83 1.15 -5.87 5.52 > 1458.695 > 329.1 > 2 5 10 $$$$