@MOLECULE 73416220 54 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.6616 -2.8500 3.2245 O.3 1 noname -0.2732 2 O2 -2.1275 -1.8525 1.0963 O.3 1 noname -0.3892 3 O3 -0.0536 -3.7842 9.3214 O.3 1 noname -0.3742 4 O4 -1.1299 -4.4665 12.7389 O.3 1 noname -0.3762 5 N1 -0.6682 -3.4663 -0.7248 N.3 1 noname -0.3118 6 C1 -0.5278 -3.6152 0.7228 C.3 1 noname 0.0239 7 C2 -0.4020 -4.7486 -1.3747 C.3 1 noname 0.0012 8 C3 -0.8064 -2.2733 1.4030 C.3 1 noname 0.0904 9 C4 -0.6595 -2.4291 2.9179 C.3 1 noname 0.0806 10 C5 -0.5490 -4.5927 -2.8896 C.3 1 noname -0.0500 11 C6 1.0214 -5.2020 -1.0443 C.3 1 noname -0.0500 12 C7 0.7912 -2.9875 4.5612 C.2 1 noname 0.0006 13 C8 1.0582 -3.2706 7.3138 C.2 1 noname -0.0546 14 C9 0.5114 -4.2079 5.1647 C.2 1 noname -0.0270 15 C10 1.2045 -1.9086 5.3340 C.2 1 noname -0.0270 16 C11 0.6449 -4.3495 6.5410 C.2 1 noname -0.0401 17 C12 1.3380 -2.0501 6.7103 C.2 1 noname -0.0401 18 C13 1.1984 -3.4193 8.7595 C.3 1 noname 0.0719 19 C14 0.0828 -3.9288 10.7274 C.3 1 noname 0.0706 20 C15 -1.2662 -4.3219 11.3329 C.3 1 noname 0.0705 21 C16 -2.3819 -4.8314 13.3009 C.3 1 noname 0.0521 22 C17 -2.2349 -4.9872 14.8158 C.3 1 noname -0.0390 23 C18 -2.8461 -6.1571 12.6944 C.3 1 noname -0.0390 24 H1 -1.2388 -4.3592 1.0822 H 1 noname 0.0455 25 H2 0.4862 -3.9382 0.9582 H 1 noname 0.0455 26 H3 -1.1130 -5.4926 -1.0153 H 1 noname 0.0459 27 H4 -0.0955 -1.5293 1.0436 H 1 noname 0.0638 28 H5 -1.6191 -3.1634 -0.9455 H 1 noname 0.1225 29 H6 -1.3704 -3.1731 3.2773 H 1 noname 0.0599 30 H7 -0.8580 -1.4731 3.4024 H 1 noname 0.0599 31 H8 -0.3505 -5.5487 -3.3741 H 1 noname 0.0246 32 H9 -1.5630 -4.2697 -3.1250 H 1 noname 0.0246 33 H10 0.1620 -3.8487 -3.2490 H 1 noname 0.0246 34 H11 1.2199 -6.1580 -1.5288 H 1 noname 0.0246 35 H12 1.1261 -5.3130 0.0350 H 1 noname 0.0246 36 H13 1.7323 -4.4580 -1.4037 H 1 noname 0.0246 37 H14 -2.3060 -0.9930 1.5320 H 1 noname 0.2106 38 H15 0.2081 -4.9997 4.5976 H 1 noname 0.0650 39 H16 1.4099 -1.0129 4.8912 H 1 noname 0.0650 40 H17 0.4395 -5.2451 6.9839 H 1 noname 0.0627 41 H18 1.6413 -1.2584 7.2774 H 1 noname 0.0627 42 H19 1.5292 -2.4748 9.1915 H 1 noname 0.0617 43 H20 1.9334 -4.1948 8.9754 H 1 noname 0.0617 44 H21 0.4135 -2.9843 11.1595 H 1 noname 0.0590 45 H22 0.8177 -4.7042 10.9433 H 1 noname 0.0590 46 H23 -2.0012 -3.5465 11.1170 H 1 noname 0.0590 47 H24 -1.5970 -5.2664 10.9009 H 1 noname 0.0590 48 H25 -3.1168 -4.0559 13.0850 H 1 noname 0.0597 49 H26 -3.1960 -5.2673 15.2471 H 1 noname 0.0256 50 H27 -1.9042 -4.0427 15.2478 H 1 noname 0.0256 51 H28 -1.5000 -5.7627 15.0317 H 1 noname 0.0256 52 H29 -3.8072 -6.4372 13.1258 H 1 noname 0.0256 53 H30 -2.9508 -6.0461 11.6152 H 1 noname 0.0256 54 H31 -2.1112 -6.9326 12.9103 H 1 noname 0.0256 @BOND 1 1 9 1 2 1 12 1 3 8 2 1 4 2 37 1 5 3 18 1 6 3 19 1 7 4 20 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 28 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 10 1 16 7 11 1 17 7 26 1 18 8 9 1 19 8 27 1 20 9 29 1 21 9 30 1 22 10 31 1 23 10 32 1 24 10 33 1 25 11 34 1 26 11 35 1 27 11 36 1 28 12 14 2 29 12 15 1 30 13 16 2 31 13 17 1 32 13 18 1 33 14 16 1 34 14 38 1 35 15 17 2 36 15 39 1 37 16 40 1 38 17 41 1 39 18 42 1 40 18 43 1 41 19 20 1 42 19 44 1 43 19 45 1 44 20 46 1 45 20 47 1 46 21 22 1 47 21 23 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 52 23 52 1 53 23 53 1 54 23 54 1 @SUBSTRUCTURE 1 noname 1