54704554 -OEChem-04192414263D 50 52 0 0 0 0 0 0 0999 V2000 -1.0070 -2.5811 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 1.6361 -1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 0.3611 -2.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 0.0592 -0.7258 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 0.0327 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 0.3330 1.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 0.9482 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 1.5538 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0306 2.4763 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 -1.2476 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 -2.1054 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 0.5151 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 3.0536 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -0.4188 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -1.6492 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -1.6978 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -3.3929 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 3.9978 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 -2.9762 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 0.0382 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 -3.8242 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 0.4072 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 0.8286 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7200 0.7000 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7431 1.1979 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4209 1.1354 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4157 0.6190 2.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 0.4130 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 1.7628 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 2.1273 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 0.7854 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 1.9185 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 3.2928 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 3.5958 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9032 2.2410 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.0906 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -4.1027 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 4.3981 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 4.8408 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 3.4791 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -3.3077 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 -4.8221 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -2.9312 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -0.2614 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 0.9026 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 1.5341 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4657 1.4208 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2603 -0.0748 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 0.2611 3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7829 1.6062 2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 43 1 0 0 0 0 2 12 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 44 1 0 0 0 0 6 22 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 54704554 > 0.8 > 2 40 10 45 15 19 9 27 32 11 28 18 37 39 43 6 24 26 41 22 17 44 42 25 34 29 4 30 13 5 23 20 36 35 8 38 7 21 14 12 1 3 33 31 16 > 32 1 -0.53 10 0.12 11 0.03 12 0.62 14 0.03 15 0.05 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 0.43 23 -0.15 24 0.17 25 -0.15 26 -0.15 27 0.14 3 -0.57 36 0.15 37 0.15 4 -0.48 41 0.15 42 0.15 43 0.45 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.55 6 -0.62 7 0.3 > 7 > 9 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 10 11 16 17 19 21 rings 6 4 10 11 12 14 15 rings 6 6 22 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 29 > 0342B9AA00000002 > 79.8838 > 45.696 > 10006869 2 18130222649332912561 11059845 2 13192270827580682535 11578080 2 18342178924739484250 12236239 1 17916293966683382263 12390115 104 18195247943725558668 12422481 6 17821719576977845688 12596602 18 18131075939654856947 12616971 3 18200873960004326143 13533116 47 18335426703684554875 13540713 4 17751344102090856412 13540713 5 18199444697583025454 13955234 65 18335981961431157906 14415360 78 17979330273573808092 14565420 104 18411138073704015352 14739800 52 17988915682757841320 14790565 3 17681295556568251444 14849402 71 18410859837586235288 15238133 3 16916782933847855363 15324884 4 17387390369093534934 15420108 30 18267008630974952302 15475509 35 16516240718127140658 15475509 84 18053385396533686528 15927050 60 18339357586988664174 16994733 274 16916778656693743424 17913733 40 18408604785664681440 19438510 23 17845935255475514288 1979834 28 18113343015653035700 21033648 29 17749666308251819997 21065201 7 16298958541887033567 21130935 74 18262245426729094531 21267235 1 17972320608201006038 21927370 108 17908982107380674026 22122407 14 18199477558899890777 22182313 1 17604696773153713758 23559900 14 17169276940609286775 23569914 152 9509250996396625321 23845131 108 18335416923965498626 249999 5 18408319965541501890 283562 15 17833816549878308750 2838139 119 17060340777071929616 3178227 256 18262242114950937690 3411729 13 18411415124990842336 3421961 26 18115029576111081758 38570 142 18130798888341863572 5104073 3 18335138717300547411 5385378 56 18409163325499066472 563151 74 18411144653235002489 58807428 26 18188479294421060530 6679774 75 17530968021328756770 9896288 288 17756421922747494898 > 523.1 15.83 4.26 1.63 13.57 1.25 0.37 -16.26 8.22 -11.23 1.92 2.11 -0.72 0.84 > 1118.124 > 288 > 2 5 10 $$$$