5937406 -OEChem-04182407313D 42 42 0 0 0 0 0 0 0999 V2000 2.2027 -3.0102 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 1.3053 -0.5354 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -2.2320 0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 -0.3519 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 -0.2189 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -0.5913 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 0.0931 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.6978 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 0.2991 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -1.0251 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 0.6779 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -1.0682 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6676 0.9212 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 0.0425 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 -0.0279 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 2.4267 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 1.0832 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 2.3741 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -1.1800 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 0.5618 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 0.5785 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 -1.1468 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 0.2239 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -1.5147 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -0.7223 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 0.9978 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -1.4644 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 0.2491 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5035 -0.6183 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1169 1.0908 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -0.3026 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -1.9822 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0822 1.5841 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4974 -0.1214 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9879 0.0242 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4548 1.1888 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5689 1.7392 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 1.4290 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 -0.9674 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 3.3434 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 1.0417 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 3.2549 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 5937406 > 1 > 1 6 32 411 193 533 243 183 191 130 49 64 2 199 507 467 9 473 518 377 56 266 192 12 282 506 447 40 249 483 53 7 441 80 54 92 414 38 70 228 30 293 83 200 502 20 8 168 274 358 484 258 95 404 61 25 341 29 528 137 124 170 432 424 24 44 433 234 79 435 188 14 31 253 154 292 164 223 16 3 267 23 365 269 289 132 338 21 133 407 120 147 4 67 306 346 208 317 122 146 453 19 395 171 350 > 15 1 -0.16 10 0.14 12 0.16 14 0.1 15 -0.15 16 -0.05 17 -0.15 18 -0.15 2 -0.6 3 -0.13 38 0.4 39 0.15 40 0.15 41 0.15 42 0.15 > 9.2 > 4 1 13 hydrophobe 1 2 cation 1 2 donor 6 2 14 15 16 17 18 rings > 18 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005A98FE00000001 > 27.9987 > 20.297 > 10411042 1 17978510828853840830 10688039 33 17749103379035296348 125118 31 18335424531017263349 13167372 99 18270965644252545481 13533116 47 18115027390363300299 13668630 136 11241964872065036025 13685833 64 8862946074035552853 13955234 65 18262514793265161034 14251732 16 18411421748247391043 14251757 52 18341050732084872785 14251764 75 18120095245572374356 14429380 56 18410844487325893933 14461889 52 18187369882756881731 15048467 5 18202563990848636389 15183329 4 17275106129126565697 15348495 7 17313675961630579761 15475509 35 16443613590040629938 155225 6 17973169709912901428 17810953 82 18337111280269215476 19427546 62 18410013264307896038 20157964 124 18411420592373524803 20281389 69 18335422319235284077 21150785 3 14405183980633859937 21344244 78 18127957625757567858 221357 26 10952055545699567227 22956985 138 13480788167514266440 23081809 10 17489303054532768551 23532345 1 18409169921941144194 270888 7 18197497544463786368 300161 21 18201999937125744871 33532 11 8574710196653642849 3472631 163 17632297933699772580 4073 2 18260834847404559235 4340502 62 17967250901465207003 445580 126 18343293782358988800 465052 167 10953734499955051576 474 4 18410293657495465578 59682541 52 16916523501297585572 6438161 24 10735884936839365580 8272917 22 18411699881343991118 > 354.6 20.4 2.27 0.83 46.57 0.31 -0.02 -11.66 3.35 -4.48 0.14 -0.04 0.02 -0.32 > 694.957 > 212 > 2 5 10 $$$$