60188826 -OEChem-04192410193D 55 58 0 1 0 0 0 0 0999 V2000 3.8867 -0.1187 -1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -0.5486 2.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 2.8250 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 0.4497 -0.4155 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 -1.7407 -2.9518 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 0.1033 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0687 0.5941 0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8609 0.3193 -1.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0314 1.2789 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 0.4702 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 0.4077 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 2.3836 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -1.3042 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -0.3167 1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 0.6979 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 2.1818 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -0.8232 -2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -1.4983 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 -2.3965 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -2.7846 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 -0.3786 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -3.6830 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 -3.8770 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 0.2893 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 0.0305 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 1.3660 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 1.1073 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 1.7750 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 3.1904 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 0.8846 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 1.6398 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 1.2604 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 1.7447 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 0.7214 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 -0.6605 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 2.3302 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 3.3785 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 0.1855 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -1.2684 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 0.1202 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 0.4571 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 2.7662 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 2.4942 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 -2.3059 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 -1.1118 3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 -2.9551 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 -4.5343 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -4.8787 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.0164 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 -0.4795 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3605 1.8824 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 1.3724 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8047 4.0429 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 2.3856 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 3.5261 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 25 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 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 60188826 > 1 > 1 3 4 2 > 32 1 -0.57 10 0.57 13 -0.11 14 0.28 17 0.38 19 -0.15 2 -0.68 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 4 -0.51 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.11 7 0.22 8 0.41 9 0.06 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 13 18 19 20 22 23 rings 6 21 24 25 26 27 28 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396689A00000001 > 104.4716 > 45.674 > 105312 117 18409449197862768911 10675989 125 17978794502457694233 11049842 53 18116178660789758078 11135609 201 18342183233282720233 12107183 9 18261945268254035322 12293681 160 17988640757906820753 12422481 6 17023454266625349126 12597179 24 18273219690054473894 12788726 201 18046050817064680451 13583140 156 18057883748343497594 13965767 371 17822851970790792191 14251764 30 8934995979713204125 14294032 229 18412543241654964211 15163728 17 18412263900554105281 15219462 58 17981578740423864810 15439362 3 18267020557365650395 17349148 13 12463299154198889192 17492 54 15985101911897077156 18608769 82 18342740763108453283 20554085 129 18058147488978036147 20715895 44 18411418376175921704 21033648 29 18334870389271100325 21279426 13 18272662212237508222 21304303 282 18340756131377317759 22182313 1 17486802867679908622 22393880 68 15123501497948628465 23522609 53 17531539797350521564 23559900 14 18200328675488841758 23569914 2 17482786364500076224 2838139 119 18342170098518601076 3493558 16 18049726518416304136 4015057 19 14332848287632438570 4144715 1 18192719058449800664 56616090 46 18411705374406442934 57527295 17 16486977241886418107 6327066 14 18334569127802426797 6371380 46 18337963268810835694 7226269 152 18273497879486860752 7808743 9 18408881854406042001 9862522 239 17676757717466683287 9981440 41 17918279769939199030 > 569.24 12.9 3.68 1.85 7.06 2.17 0.45 -15.64 -0.8 -4.37 0.08 0.36 0.4 0.9 > 1237.034 > 310 > 2 5 10 $$$$