56593119 -OEChem-04262401103D 54 56 0 0 0 0 0 0 0999 V2000 4.9667 -0.4988 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -3.0635 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -0.7797 -0.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -1.7266 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -0.5822 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -2.7851 0.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 0.8260 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 1.1566 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 0.9526 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -0.5877 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.5512 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.9329 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 0.0977 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2468 1.0520 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 0.1686 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1231 2.5872 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 1.3334 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 0.5302 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 2.3893 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 1.5968 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7588 2.8008 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -0.9164 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -1.9190 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -2.2505 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 1.5371 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 1.9780 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 0.3037 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 -1.3494 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5217 -0.6819 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 1.2646 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 0.5601 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -1.9559 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -0.2642 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 1.6347 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4421 0.0192 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 1.4416 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 -0.8705 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 0.2226 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4285 0.4132 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 3.3063 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 2.6800 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1295 2.8992 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 1.0308 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 1.7907 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 0.9233 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -0.3367 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 2.0027 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 3.2700 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 1.9232 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.1656 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 3.3206 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 3.5123 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 -0.7014 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -2.8561 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 53 1 0 0 0 0 2 23 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 24 54 1 0 0 0 0 M END > 56593119 > 1 > 1 77 31 84 78 96 23 15 51 61 17 97 20 90 4 2 67 37 63 42 68 34 86 44 14 8 38 94 25 32 57 46 89 30 16 55 3 69 10 56 50 59 80 64 19 5 28 73 98 18 48 62 36 11 87 65 72 7 9 88 66 79 6 71 43 95 33 29 13 45 53 93 82 49 47 52 21 54 40 22 74 12 81 85 41 83 91 24 35 76 70 92 75 27 39 26 58 60 > 14 1 -0.68 11 0.3 12 0.3 13 0.46 2 -0.57 22 0.11 23 0.64 24 0.14 3 -0.66 4 0.83 5 -0.71 53 0.4 54 0.15 6 -0.71 > 6.4 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 4 8 14 15 16 hydrophobe 5 4 5 6 22 24 rings 6 13 17 18 19 20 21 rings 6 3 7 9 10 11 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8ADF00000001 > 61.3175 > 45.731 > 10498660 4 18341333400540128616 10670039 82 18130516219069163792 11796584 16 13686294660356892437 1200032 147 17677064542058286572 12390115 104 18338245975714919279 12403259 118 18052525587615606609 12422481 6 17385722452903897509 12596602 18 17168146754045748305 12616971 3 18339351994334069974 12788726 201 17632021844796771937 12839892 36 12757146866426909273 12892183 10 13912588468937983422 13540713 5 18264749099877645690 13583140 156 15936950990534016671 13878862 14 18044632253437243725 13885169 86 18262809595425125156 13955234 65 18188770531289327490 13965767 371 17968641814213725148 1420 369 8790891778437718596 14251764 75 18263651821611504884 14347332 77 9151168749785526667 14528608 73 18342736312815511261 146900 427 18341058419675061961 14790565 3 18341615884797250001 14840074 17 18041002855695845581 14848178 5 7997973448965444001 14848178 96 18410005568132241788 14849402 71 18261110730381147802 15142526 21 18260266369163252131 15183329 4 16056889013205507141 15188451 53 11891325491352143085 15210252 30 18338517551462627536 15238133 3 18343577439606256080 15342168 16 18334295366106516263 15575132 122 18272092652514547565 17834072 32 18335705009102112124 17959699 21 18272088313948121648 18222031 100 8862947186468888792 20567600 234 17603592941385020781 20621476 91 16081661079552710579 21033648 29 17095792240127740287 22122407 14 18269282266381350065 23559900 14 17846498076437699750 23845131 108 18186801396174235107 245318 6 18115041799556761045 283562 15 17901380418112945586 2838139 119 18272365373608852592 312425 54 13046209564027246693 312425 83 17346038995356461484 335352 9 18411135815099882614 3472631 163 18272089421907389629 34797466 226 15410313543145208713 350125 39 18335981948740895348 3680242 22 18408875235977340888 38570 142 18337969934340953614 437795 139 14058710399326845755 44062 13 10807672068449761843 474 4 18334856104088469794 5104073 3 18113891715226690122 53794403 172 18122628515841124724 550186 72 18410855486953702181 59682541 52 15913054157619032333 6034566 193 17970360418879695340 633830 44 18341046397987929206 7288768 16 18040997392291365794 76465 3 9727641600437037422 7808743 9 18337109098272484376 960060 61 12967128337161064144 > 462.25 14.5 3.07 1.25 6.35 0.61 -0.19 -11.46 -0.17 -1.91 0.46 -0.04 -0.25 -1.27 > 959.872 > 261.8 > 2 5 10 $$$$