@MOLECULE 245471 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.3578 -2.6733 1.8935 O.2 1 noname -0.2510 2 C1 1.3911 -1.4284 2.0022 C.2 1 noname 0.1303 3 N1 1.7066 -0.5784 0.9894 N.3 1 noname -0.1045 4 N2 1.1193 -0.7580 3.1370 N.3 1 noname -0.1055 5 C2 1.6228 0.6767 1.5030 C.2 1 noname 0.0298 6 C3 2.0669 -0.9263 -0.3697 C.3 1 noname 0.0279 7 C4 1.2859 0.5367 2.8539 C.2 1 noname 0.0323 8 C5 0.7355 -1.3111 4.3759 C.3 1 noname 0.0008 9 C6 1.8070 1.9786 0.9636 C.2 1 noname 0.0154 10 C7 3.6189 -0.8586 -0.6215 C.3 1 noname -0.0129 11 C8 1.2408 -2.0812 -1.0332 C.3 1 noname -0.0129 12 C9 1.1796 1.6401 3.7146 C.2 1 noname 0.0273 13 C10 1.7304 3.0988 1.8641 C.2 1 noname 0.0457 14 C11 2.0278 2.2412 -0.3947 C.2 1 noname -0.0064 15 C12 4.1184 -1.9584 -1.5983 C.3 1 noname 0.0482 16 C13 2.0890 -3.3791 -1.0089 C.3 1 noname 0.0482 17 N3 1.4264 2.8652 3.1723 N.2 1 noname -0.2395 18 C14 1.9198 4.4569 1.4646 C.2 1 noname -0.0068 19 C15 2.1832 3.5843 -0.8508 C.2 1 noname -0.0311 20 O2 3.4804 -3.2654 -1.4502 O.3 1 noname -0.3811 21 C16 2.1504 4.6797 0.0811 C.2 1 noname -0.0229 22 C17 2.1990 3.6989 -2.2669 C.2 1 noname 0.0116 23 C18 2.9720 2.9545 -3.1754 C.2 1 noname 0.0290 24 C19 1.2604 4.4116 -3.0152 C.2 1 noname -0.0701 25 N4 2.3390 3.0733 -4.3590 N.2 1 noname -0.2945 26 N5 1.3552 3.9173 -4.2660 N.3 1 noname -0.0244 27 C20 0.5009 4.2691 -5.3311 C.3 1 noname -0.0296 28 C21 -0.2168 3.0188 -5.8435 C.3 1 noname -0.0120 29 C22 -1.1439 3.4006 -6.9993 C.3 1 noname 0.0447 30 O3 -1.8100 2.2402 -7.4749 O.3 1 noname -0.3962 31 H1 1.6415 -0.0659 -0.8862 H 1 noname 0.0478 32 H2 0.7559 -2.3989 4.3100 H 1 noname 0.0404 33 H3 1.4271 -0.9810 5.1510 H 1 noname 0.0404 34 H4 -0.2731 -0.9810 4.6244 H 1 noname 0.0404 35 H5 3.8066 0.0912 -1.1221 H 1 noname 0.0306 36 H6 4.0939 -1.0734 0.3358 H 1 noname 0.0306 37 H7 0.3734 -2.2609 -0.3980 H 1 noname 0.0306 38 H8 1.1030 -1.8156 -2.0814 H 1 noname 0.0306 39 H9 0.9144 1.5487 4.7679 H 1 noname 0.0857 40 H10 2.0783 1.4054 -1.0925 H 1 noname 0.0636 41 H11 3.8402 -1.6356 -2.6016 H 1 noname 0.0566 42 H12 5.1651 -2.1410 -1.3552 H 1 noname 0.0566 43 H13 2.1674 -3.6753 0.0372 H 1 noname 0.0566 44 H14 1.6366 -4.0553 -1.7343 H 1 noname 0.0566 45 H15 1.8900 5.2803 2.1782 H 1 noname 0.0645 46 H16 2.3035 5.7007 -0.2686 H 1 noname 0.0629 47 H17 3.8882 2.3919 -2.9962 H 1 noname 0.0863 48 H18 0.5844 5.2010 -2.6866 H 1 noname 0.0815 49 H19 -0.2446 4.9343 -4.8953 H 1 noname 0.0490 50 H20 1.1589 4.6310 -6.1212 H 1 noname 0.0490 51 H21 0.5494 2.3637 -6.2580 H 1 noname 0.0307 52 H22 -0.8540 2.6670 -5.0321 H 1 noname 0.0307 53 H23 -1.9289 4.0450 -6.6037 H 1 noname 0.0564 54 H24 -0.5255 3.7417 -7.8296 H 1 noname 0.0564 55 H25 -2.1110 1.7158 -6.7292 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 1 27 22 24 2 28 23 25 2 29 24 26 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 6 31 1 36 8 32 1 37 8 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 14 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 18 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1