46266376 -OEChem-04252402053D 64 67 0 1 0 0 0 0 0999 V2000 1.1977 -0.1611 -1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 0.8348 -2.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4943 -1.5855 1.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -4.5429 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 1.8165 -0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 0.8976 1.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 1.3141 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.2893 0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 2.2943 -1.6824 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4085 2.4088 -3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 2.6388 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 0.5768 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 1.3829 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 0.1313 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 2.1608 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 3.3055 -3.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -1.2171 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 3.9093 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 2.9551 2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -2.3692 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -1.3208 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 4.6912 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 4.2149 2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 -2.5766 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 0.5767 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -3.6251 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 -3.7288 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 -2.6888 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 0.6230 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -0.1961 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -3.3399 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 -0.1037 1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 -0.9229 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3983 -0.8767 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 -2.8331 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1565 -2.3545 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 3.2813 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 1.4311 -3.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 2.8242 -3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 4.3032 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 3.4154 -4.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 2.8858 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 4.3633 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 2.5895 3.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 1.8483 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -0.4241 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 5.6725 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 4.8207 3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 -4.5643 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -4.7124 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -1.3559 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7164 -2.6542 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.8735 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7088 -3.6261 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 1.2208 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -0.2844 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -0.0641 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4620 -1.5036 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -3.6627 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 -2.0875 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 -2.3919 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5673 -1.7169 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5071 -3.1420 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0043 -2.8525 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 34 1 0 0 0 0 3 36 1 0 0 0 0 4 31 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 45 1 0 0 0 0 8 20 1 0 0 0 0 8 31 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 14 17 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 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 56 1 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 46266376 > 1 > 1 69 39 8 71 51 22 73 72 66 30 4 41 64 74 61 54 75 58 59 11 18 43 25 45 38 48 63 70 12 17 60 56 46 13 6 50 44 40 31 52 15 14 33 9 21 53 49 37 42 10 29 76 3 57 68 26 47 77 65 20 34 7 35 62 24 36 28 67 27 23 19 32 5 55 2 16 > 47 1 -0.57 11 0.12 12 0.63 13 0.57 14 0.36 15 0.18 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.12 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.36 30 -0.15 31 0.57 32 -0.15 33 -0.15 34 0.08 35 0.06 36 0.28 4 -0.57 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.63 7 -0.55 8 -0.55 9 0.36 > 9 > 12 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 11 15 18 19 22 23 rings 6 17 20 21 24 26 27 rings 6 25 29 30 32 33 34 rings 6 5 6 11 12 14 15 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 16 > 02C1F80800000001 > 132.2217 > 60.927 > 10076449 9 18341620274781801894 10794284 68 17631192805104379048 11093857 51 18043824301221793774 12677640 9 18199188374725883105 12788726 201 18127703634550545926 13402501 40 18261674766402489251 13533116 47 18340490084106905731 150020 26 18116736151623227659 15297060 5 17688045509811758356 15324884 4 17898818397021606725 19315092 285 18059576931983934779 1979834 28 18117555348331914473 20775530 9 18189054205362724123 21133410 38 17912638309744434735 23559900 14 18259702311878615829 24204213 148 17620467348147974687 244849 19 18192404486360655517 3552219 110 18267039275766673308 3737641 26 17982454793577690126 4616759 239 17260156932496144066 469060 322 17826814546220182530 5309563 4 18340485569611221339 57527358 35 14546180004709647296 57816373 69 18273498966514714791 581034 39 17543354208018747152 86090 222 18113898290695279811 9961470 85 18195240247192286835 > 697.46 11.11 6.56 2.4 14.41 1.5 1.35 -14 -3.41 -6.16 -2.12 -0.15 3.91 1.34 > 1512.503 > 378.6 > 2 5 10 $$$$