61791 -OEChem-04182407253D 69 73 0 0 0 0 0 0 0999 V2000 -3.3644 1.7154 -0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6663 1.8491 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -0.5890 -0.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -0.5049 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 0.8402 -0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 -2.8174 1.3348 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 -1.0105 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -0.2299 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -0.9621 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -0.6938 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 -1.4007 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -0.9872 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.0522 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7979 -1.2584 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3163 -0.3728 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 0.8077 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -0.4531 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 0.5619 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 -0.2389 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -2.5770 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 -0.9613 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 1.8965 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 -1.7517 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1100 -3.0942 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2607 -2.2937 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 1.5736 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 0.9860 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 0.3176 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.3531 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8209 3.1811 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 2.4137 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 1.1063 -3.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1809 1.1576 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 -1.2326 -3.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 4.2255 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 2.2057 2.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 -0.0030 -3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -2.0570 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.8464 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -0.3579 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 0.0482 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 -1.6114 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -0.0385 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -1.7212 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 -2.4665 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 -1.2875 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 -0.9125 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -2.0327 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 0.9782 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -0.1347 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 -3.2122 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0889 -0.3760 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1999 -4.1255 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2280 -2.7167 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 1.7892 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 1.8602 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 -0.4911 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.3290 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 3.5370 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 2.9978 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 3.2310 3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.0639 -3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2452 0.9963 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -2.0959 -3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6187 3.9041 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4292 4.4485 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 5.1580 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 2.8601 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 0.0908 -4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 23 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 17 21 2 0 0 0 0 18 26 2 0 0 0 0 18 28 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 30 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 58 1 0 0 0 0 30 35 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 62 1 0 0 0 0 33 36 1 0 0 0 0 33 63 1 0 0 0 0 34 37 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 61791 > 1 > 1 11 43 37 41 46 19 47 38 35 9 33 45 40 6 34 15 16 3 42 10 30 44 7 22 24 20 27 17 36 12 48 28 23 31 8 21 32 26 25 13 4 5 2 14 18 39 29 > 47 1 -0.57 10 0.27 11 0.27 12 0.27 14 0.12 15 0.49 16 0.69 17 0.12 18 -0.14 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 0.36 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 0.06 31 -0.15 32 -0.15 33 -0.15 34 -0.15 36 -0.15 37 -0.15 4 -0.48 5 -0.24 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.56 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 0.3 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 35 hydrophobe 1 6 acceptor 5 4 5 14 16 17 rings 6 14 17 20 21 24 25 rings 6 18 26 28 31 33 36 rings 6 19 27 29 32 34 37 rings 6 3 7 8 9 10 11 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F15F00000001 > 117.8991 > 50.842 > 10 15 18271521004502850386 10319926 262 18335140908324146405 10554248 39 15841555162816732420 11991303 11 17846225496480944743 12098696 120 17775283924573677384 13533116 47 14201390604337609834 13782708 43 18130792291240812559 14904525 67 17346604049622448881 15183329 4 17167867486513104367 15276724 80 15554452902806461905 15328684 2 17530967977466492789 15400415 2 18189051998340624515 1577012 14 17385449821237942373 15968369 153 18273208699260212893 19053607 189 18186805750964571966 21033648 29 18412823594552940749 21779490 94 18129102392987009024 21814621 53 18411699855136493723 21859007 373 18342450401100985492 2303208 19 18059867180903987239 23081809 10 17095244739240455207 23522609 53 17023486177984497989 23569943 247 15213559205524399217 24771750 20 16911984909965324632 249057 25 17095516314106500128 34797466 226 17560803251292700634 394071 54 17346599724869631000 397830 11 17987799747270174191 44317340 157 17489314117867331062 504843 32 16701448104412467415 5109719 28 17988924513110154010 58083652 198 15430031080565232671 5912855 24 15214157447461384042 6176135 31 17240196651650170282 9962374 69 15141230088449917722 > 729.78 26.08 3.34 2.91 18.1 2.17 1.47 7.72 -2.71 5.69 -0.5 -8.55 0.71 7.41 > 1588.006 > 393.4 > 2 5 10 $$$$