115196 -OEChem-05062419343D 82 85 0 1 0 0 0 0 0999 V2000 3.5913 -2.7144 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 3.4869 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 0.0151 2.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 1.1130 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -2.3384 -1.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -0.0127 1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -0.1537 0.0341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3133 -1.2000 0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7177 -1.1707 -0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3408 0.2597 0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9368 -0.5125 0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7830 0.4932 -0.4732 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0814 1.2252 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -2.4958 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 1.3915 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -2.0549 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 0.1020 0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8089 -0.6013 -0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8764 -0.2890 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -2.2551 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 1.9031 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 0.5152 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2986 -0.2089 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 2.2071 -0.2654 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4790 -0.2969 1.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6522 1.1522 0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6146 -1.9435 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 1.6319 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8169 0.3661 0.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3310 0.0327 -0.6754 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6116 0.8574 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 -1.4751 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0497 0.6030 -2.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5027 2.3679 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.9814 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -1.3846 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 0.3680 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -0.2064 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 1.3740 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 2.0539 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -3.2153 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -2.9836 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 1.4784 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 2.3574 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.4521 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -2.4498 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 -0.2413 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -0.7584 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 0.5172 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.2521 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -1.2329 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 -1.9487 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -3.1500 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 2.0163 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 2.6999 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 1.3910 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 0.5554 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -0.3714 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 -0.9767 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -0.2124 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 2.2690 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -1.3852 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7030 1.3946 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0458 2.1432 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 2.0360 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.9500 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 1.4438 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 3.6674 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 0.3644 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 -0.2798 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 0.4281 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4324 0.4990 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5678 0.5495 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7423 -1.7007 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3080 -1.8773 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -2.0265 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3701 -0.4319 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2388 0.8225 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9050 1.2340 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 2.6125 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 2.7793 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3921 2.8875 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 68 1 0 0 0 0 3 25 1 0 0 0 0 3 70 1 0 0 0 0 4 26 1 0 0 0 0 4 71 1 0 0 0 0 5 27 2 0 0 0 0 6 29 1 0 0 0 0 6 73 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 M END > 115196 > 1 > 1 3 5 2 4 > 17 1 -0.43 18 0.06 2 -0.68 20 0.28 24 0.28 25 0.28 26 0.28 27 0.66 29 0.28 3 -0.68 4 -0.68 5 -0.57 6 -0.68 68 0.4 70 0.4 71 0.4 73 0.4 > 7.2 > 16 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 3 31 33 34 hydrophobe 5 7 8 11 14 16 rings 6 12 18 21 23 24 26 rings 6 7 8 9 10 13 15 rings 7 1 9 10 12 18 20 27 rings > 34 > 13 > 0 > 0 > 0 > 0 > 1 > 1 > 0001C1FC00000001 > 136.9226 > 81.291 > 10 15 17968099771855184904 10411042 1 18051700933101335798 10554248 39 18131075904588399749 10835480 77 18409448123926110272 11007060 377 18412547626436759035 11135609 187 18340762740777409059 11386260 185 18272940401875526068 12236239 1 17775007868943256483 12838862 33 18410846686406930984 13533116 47 18131077004738343530 13811026 1 18409164381338555540 14117953 113 18412267242803650236 15064986 266 18412259546654830847 15142383 8 17458060469767254420 15183329 4 17632858625143435239 15328829 1 17703785955176570717 1577012 14 17203335494369099145 20157964 124 18413673508963064086 20511986 3 18271801354214011750 20715895 44 18260548948384166720 21033648 29 17675927599457644707 21150785 3 17060617815383677229 21279426 13 18335990817627231219 21792934 111 18188760653085443010 21792965 106 17749393650163240268 21859007 373 17676195849739726965 22149856 69 18192177986927618305 23081809 10 17203616956307972563 23522609 53 17274002210292528321 23559900 14 18411138077951263113 24771293 8 18261673778501865948 249057 25 17632303311098904899 255183 451 17771355176006530134 2838139 119 18187081793509201613 335352 9 18411425004085802878 3633792 109 18412262796736993137 404807 78 14764059129362428764 4073 2 18261397809483279203 4093350 32 17489317352041151006 4169191 19 18411708711517378401 4340502 62 18335989731163743330 4760202 170 18339349791697173861 504579 68 17704351061815347825 5104073 3 18189063013976632529 5381727 24 15051734184546028404 59755656 215 18114463370983692327 6009941 240 17240768401711486297 6328613 192 18342173367520872263 70634741 139 18341891957285799139 9962374 69 17988638537730982126 > 664.49 22.3 2.69 1.59 22.07 0.03 0.17 10.05 4.67 -3.24 0.07 1.89 -0.03 1.9 > 1378.633 > 377.8 > 2 5 10 $$$$