53384696 -OEChem-04252408083D 48 50 0 0 0 0 0 0 0999 V2000 -1.5586 0.0144 1.5131 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 0.9329 2.9713 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 -2.9970 -0.6068 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 2.0462 0.2065 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 2.0360 0.5575 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 1.8794 -1.4655 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -0.5451 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 0.9413 -1.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9215 -0.5464 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1104 0.1001 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 0.9549 0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 1.0400 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 -0.2038 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 0.6890 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 -1.1347 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 -0.2419 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0631 -1.4364 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 0.5412 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 1.6278 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 0.7459 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 0.1473 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 0.7167 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -0.2309 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 -0.8309 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 -0.0354 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0509 -2.2172 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 -0.6263 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 1.4533 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 -2.8080 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3076 -2.0125 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 0.7164 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.7001 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5785 0.8524 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4170 1.6681 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4472 -1.2962 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 -2.1128 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.1627 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 0.2566 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7977 -0.9736 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7668 -2.4008 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5766 -1.6240 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 1.8722 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 2.2234 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 2.2955 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -0.1065 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0949 -0.0288 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2755 -3.8873 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2154 -2.4729 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 22 2 0 0 0 0 3 26 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 18 2 0 0 0 0 8 20 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 27 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 53384696 > 1 > 1 26 6 12 11 20 17 24 4 7 16 13 8 21 14 5 23 27 15 22 19 18 2 10 3 9 25 > 35 1 -0.24 10 -0.55 11 -0.42 12 -0.42 13 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.57 19 0.36 2 -0.38 20 0.62 21 0.12 22 0.58 23 -0.18 24 0.03 25 -0.14 26 0.19 27 -0.15 28 1.16 29 -0.15 3 -0.19 30 -0.15 4 -0.34 42 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.34 6 -0.34 7 -0.57 8 -0.57 9 -0.81 > 7.6 > 8 1 11 donor 1 2 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 1 12 20 21 22 rings 6 24 25 26 27 29 30 rings 6 9 10 13 14 15 16 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032E95F800000001 > 57.2574 > 40.597 > 10 15 16558746833072020850 10165383 225 18342178814104308913 10299344 5 18113620084341109190 10319926 262 18343012324530446729 11315181 36 18259705623171585997 11524674 6 17632576075855923063 11545043 162 18272364321811253369 11646440 116 16702306762990317792 117089 54 17390802420068868195 11991303 11 13623538982288154600 12166972 35 18336830891950801060 12236239 1 17967532393716621613 12741549 16 16988567935977400177 13540713 5 15576653043309798344 13668630 136 18410013222428634158 13782708 43 18128813221391227143 13885169 127 18410575068005715548 14068700 675 18260831505851587124 14251752 14 18410292510190571248 14856354 85 18333450967342112639 15021287 119 17749115495359181445 15119646 104 17967530139259822290 15183329 4 16008462140842174970 15198563 99 15430304803216321334 15230672 131 18337950095697940442 15352257 5 18407759236039005078 15419008 91 18271225180784747968 15961568 22 8574444131112605962 21150785 3 14345793855732968834 21267235 1 18113902706200720835 21792934 111 16200154283256709520 22224240 67 13254797932560627116 23198884 109 17749111118723767665 23516275 137 18043545914585532538 23522609 53 17896345570012670852 23559900 14 18129092497460805233 23569943 247 17386835124411429202 23576562 1 14346648266467897687 3004659 81 18334012822368607812 3383291 50 17275106153926133358 397830 11 17845079848255613896 4098825 35 18260548926687946628 4107672 100 18260263014883665861 5265222 85 18197223748408001374 559249 180 18410855464787268887 57527585 21 12759360277945066099 58083652 198 16056589963565286296 59755656 520 16805045120604555657 6009941 240 18272089357693882673 9831232 110 18339367362692796638 999808 66 17749680683312382475 > 564.33 22.76 2.23 1.61 36.8 0.99 -0.86 10.06 2 -3.99 0.02 0.78 -0.6 0.37 > 1177.719 > 324.6 > 2 5 10 $$$$