6434253 -OEChem-04252413003D 74 76 0 1 0 0 0 0 0999 V2000 5.7812 -1.8677 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8258 -2.2976 -0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0416 -0.9461 -2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.5663 0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9942 0.7795 0.5122 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2511 0.3943 -0.1227 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5427 -0.4955 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -0.6842 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 2.5914 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 1.5216 1.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6636 0.8561 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 2.2929 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 2.5687 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 2.1687 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 0.5962 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 2.8029 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 0.1833 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 0.0217 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 -0.8533 0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0996 0.6417 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 -1.5261 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 -0.0314 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -2.4957 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 -0.5195 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5885 0.4578 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 -1.2979 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4747 -0.6410 -0.7786 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0052 -2.3954 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4390 -1.9160 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -1.4758 1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 0.4728 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -0.0123 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -0.4061 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -1.3655 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 -0.5588 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -1.6895 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 3.6106 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 2.4129 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 1.8111 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 1.6226 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 2.7292 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 3.1186 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 3.5506 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 1.8605 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 2.1087 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 2.9661 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 1.1626 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -0.2167 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 3.2207 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 2.6271 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 3.5874 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -0.7809 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 -0.5967 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 0.8333 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 -0.2528 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 1.5798 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.2884 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -3.0140 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -3.2852 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -1.9889 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 0.0563 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 0.1812 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6908 -1.0285 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5441 1.3013 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 0.8283 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5060 -0.2806 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 -1.6913 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 -2.7616 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0362 -3.2561 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9312 -1.7291 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9940 -2.7152 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 -2.4325 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -0.6796 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 -1.1588 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 57 1 0 0 0 0 2 21 1 0 0 0 0 2 67 1 0 0 0 0 3 27 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 20 22 2 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 M END > 6434253 > 1 > 3 6 4 8 5 2 1 7 > 23 1 -0.68 11 -0.28 14 0.14 17 -0.15 19 0.28 2 -0.68 20 -0.15 21 0.28 22 -0.14 25 0.14 26 -0.14 27 0.28 28 0.14 3 -0.68 30 -0.3 52 0.15 56 0.15 57 0.4 6 0.14 67 0.4 72 0.15 73 0.15 74 0.4 > 8 > 11 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 21 23 24 hydrophobe 5 4 5 6 7 8 rings 6 22 25 26 27 28 29 rings 6 4 6 9 11 13 14 rings > 30 > 5 > 1 > 2 > 0 > 0 > 1 > 1 > 00622DCD00000003 > 96.9883 > 55.896 > 10 15 13039182636611098258 10319688 67 12247671660689744924 10669705 162 18270394989164355037 10692045 39 13398642615053888356 11393246 34 18411702067276440919 11456790 92 9439130806509120942 11672396 43 18267590281501096579 117089 54 17914627047143137398 12107183 9 12823002119910073858 12422481 6 18060136574026814535 131258 43 18336562593939445596 13533116 47 18131067181905863088 13617811 41 17458062664780548516 13673619 4 18341894078387427960 13782708 43 18341890792304449001 14028597 1 14548747174622391358 14117953 113 18187917401267153199 14251764 30 18413389847357298402 14556957 393 15719679753349079494 14767858 380 16950285091958943354 14904525 67 11026334145264000959 14955137 171 18341894125357852561 15131766 46 16627686327059652784 15183329 4 17822013098979327146 15352257 5 18343585148403100566 15361156 5 17530966895740953579 15510800 12 18410301332618484467 16994733 274 12324233954236079343 173720 79 14476962298095990080 18222031 100 17894907451367778409 2026 5 18272934873361845614 20554085 129 9079114436633426820 21267235 1 18186522133769533697 21315759 40 17060337461577988635 21424621 283 9943811092621677389 21585481 104 15430869908847451390 21682296 61 18343588421178209787 21792934 111 11815630656856461417 23522609 53 17605289375820692404 23559900 14 18042115635284505529 23569943 247 18196937677727438370 23576562 1 16443918309501749775 3004659 81 17240478143785156433 335352 9 17894907426694596949 4107672 100 17676764254729083557 4340502 62 15626225740354701173 437815 12 18412547612960831497 439807 62 18261675862188673562 46194498 28 18334576846343961196 465052 167 18130791161874792828 474113 269 17561357384263644053 504579 68 17095242522842008951 5104073 3 14548154615321946242 5265222 85 14273742867391737737 5385378 56 11743850148449983476 563151 248 15985098621899329567 59755656 215 18113896044079106899 9831232 110 18410572864566212678 9896288 288 17416133780449638961 9962374 69 17917136291437484998 > 599.78 22.37 2.98 1.7 3.32 0.57 0.25 -20.56 6.73 -2.05 0.46 -0.8 -0.05 2.22 > 1235.161 > 344.8 > 2 5 10 $$$$