60192593 -OEChem-04242406183D 68 72 0 1 0 0 0 0 0999 V2000 2.1485 3.5064 -2.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 1.9289 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 -0.4665 2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 -2.5780 -2.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 0.4720 0.4706 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -1.1409 -1.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 0.1697 0.7587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 1.5310 1.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 0.1151 0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 0.8745 -0.9318 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7812 1.9534 -1.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4559 0.4098 0.8345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0674 1.7328 0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4965 -0.3761 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -0.8194 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 3.3615 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 1.7383 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 0.0247 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 -1.5814 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -2.2390 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 -0.2432 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5691 0.5691 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -1.6690 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 -2.7166 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 -3.0445 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -0.0932 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.5417 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 1.5133 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 0.1091 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2830 0.6003 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2858 -1.2230 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7371 0.1594 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7394 -1.0367 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 1.2403 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 1.8203 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 0.3513 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 2.5369 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -0.1269 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -1.0696 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 3.5364 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 4.1154 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -1.3600 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 -0.1445 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 0.5000 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 1.3916 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3524 0.4801 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 1.6333 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.3505 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4068 -2.0713 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -3.2956 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 4.4072 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -3.8956 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 -0.0318 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 0.4075 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -1.7599 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3967 -2.2503 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 2.2121 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 1.8905 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 -0.5273 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -0.3173 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2085 1.6868 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8048 0.1308 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -1.9548 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 -1.5759 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3649 0.9588 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1320 -0.1042 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -1.9347 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3645 -0.8164 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 8 45 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60192593 > 1.2 > 1 14 17 15 13 9 10 20 18 21 4 7 5 12 8 11 6 19 2 3 16 > 32 1 -0.68 10 0.3 12 0.44 13 0.06 14 0.3 15 -0.03 16 0.28 17 0.57 18 0.69 19 -0.15 2 -0.57 20 0.62 21 0.3 24 -0.15 25 -0.14 28 0.3 29 0.27 3 -0.57 30 0.27 31 0.27 4 -0.57 42 0.15 44 0.37 45 0.37 5 -0.66 50 0.15 51 0.4 52 0.15 6 -0.47 7 -0.73 8 -0.73 9 -0.81 > 11.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 1 9 cation 5 21 22 23 26 27 rings 5 9 30 31 32 33 rings 6 6 15 19 20 24 25 rings 8 5 6 10 11 12 13 14 15 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0396775100000001 > 74.3322 > 60.903 > 11135609 99 17458917053713164843 11578080 2 17272269508979579104 12035758 1 17988916761052841850 12422481 6 18342737459360782647 13383668 362 18123180474819521696 14068700 675 15647052664354909253 14117953 113 18408882911463693861 14178342 30 18197788691516885353 14863182 85 18059866056170655781 14955137 171 18335141994661092384 15183329 4 13767923512221678273 15849732 13 18408039615244680162 16994733 274 13901913293269839083 18681886 176 18409443700537200353 21304304 249 18411420609495508187 22149856 69 17773341057599828363 22224240 67 17489581273285822603 22956985 138 18051417262341431839 23569917 315 18271531970193504911 23622692 88 18335138708768095482 3009799 131 11530486618512985856 4340502 62 16989126443694985039 563151 248 16988836185779076229 9896288 288 17702109054147887841 > 630.74 17.19 3.11 1.92 10.35 0.52 0.74 -3.85 -7.21 -0.26 2.06 -1.07 -0.37 -0.66 > 1344.447 > 349.3 > 2 5 10 $$$$