@MOLECULE 71750851 63 66 1 SMALL USER_CHARGES @ATOM 1 S1 1.5036 1.3553 -0.3268 S.3 1 noname -0.1706 2 S2 -1.1711 5.0909 -6.4377 S.3 1 noname -0.1712 3 O1 -2.3000 1.3124 -0.3176 O.3 1 noname -0.2125 4 O2 -2.6990 3.0483 -3.6249 O.3 1 noname -0.2155 5 O3 -0.5497 -3.9278 -0.8826 O.3 1 noname -0.3786 6 O4 2.9574 4.3781 -2.4270 O.3 1 noname -0.3786 7 N1 -4.9012 0.3887 -0.8942 N.3 1 noname -0.3093 8 N2 -1.1099 -1.3402 -0.7704 N.3 1 noname -0.0596 9 N3 0.2927 3.9303 -3.2336 N.3 1 noname -0.0596 10 N4 0.9560 -0.2300 -0.5642 N.2 1 noname -0.1644 11 N5 -0.0440 2.0354 -0.1909 N.2 1 noname -0.1237 12 N6 0.0025 4.9768 -5.2319 N.2 1 noname -0.1645 13 N7 -2.3653 4.2576 -5.5641 N.2 1 noname -0.1243 14 C1 -6.3505 0.4669 -0.7185 C.3 1 noname 0.0099 15 C2 -2.8863 1.5734 -1.6149 C.3 1 noname 0.1024 16 C3 -4.4063 1.6554 -1.4306 C.3 1 noname 0.0250 17 C4 -6.8685 -0.8587 -0.1570 C.3 1 noname -0.0474 18 C5 -6.6859 1.5988 0.2548 C.3 1 noname -0.0474 19 C6 -7.0139 0.7426 -2.0693 C.3 1 noname -0.0474 20 C7 -2.3973 2.9048 -2.2340 C.3 1 noname 0.0833 21 C8 -1.1473 -1.8048 -2.1380 C.3 1 noname 0.0283 22 C9 -1.6938 -2.0758 0.3371 C.3 1 noname 0.0283 23 C10 0.4275 4.7412 -2.0489 C.3 1 noname 0.0283 24 C11 1.2013 2.8693 -3.5510 C.3 1 noname 0.0283 25 C12 -0.3908 -0.2172 -0.5432 C.2 1 noname 0.1567 26 C13 -0.6833 -3.2923 -2.1937 C.3 1 noname 0.0599 27 C14 -1.5633 -3.6187 0.1203 C.3 1 noname 0.0599 28 C15 -0.9507 1.0550 -0.3421 C.2 1 noname 0.1674 29 C16 1.9041 4.7982 -1.5094 C.3 1 noname 0.0599 30 C17 2.6463 3.4536 -3.5188 C.3 1 noname 0.0599 31 C18 -0.5350 4.2686 -4.2225 C.2 1 noname 0.1566 32 C19 -1.8784 3.8497 -4.3859 C.2 1 noname 0.1672 33 H1 -2.6913 0.7414 -2.2961 H 1 noname 0.0647 34 H2 -4.8788 1.8518 -2.3930 H 1 noname 0.0456 35 H3 -4.6452 2.4618 -0.7372 H 1 noname 0.0456 36 H4 -4.6772 -0.3674 -1.5443 H 1 noname 0.1228 37 H5 -8.0944 0.8010 -1.9384 H 1 noname 0.0249 38 H6 -7.9490 -0.8004 -0.0260 H 1 noname 0.0249 39 H7 -6.7750 -0.0637 -2.7627 H 1 noname 0.0249 40 H8 -6.6449 1.6871 -2.4693 H 1 noname 0.0249 41 H9 -7.7664 1.6572 0.3858 H 1 noname 0.0249 42 H10 -6.3169 2.5432 -0.1451 H 1 noname 0.0249 43 H11 -6.2133 1.4024 1.2172 H 1 noname 0.0249 44 H12 -6.6296 -1.6651 -0.8504 H 1 noname 0.0249 45 H13 -6.3959 -1.0551 0.8054 H 1 noname 0.0249 46 H14 -2.8250 3.7412 -1.6813 H 1 noname 0.0600 47 H15 -1.3123 2.9664 -2.1500 H 1 noname 0.0600 48 H16 -2.1650 -1.7271 -2.5205 H 1 noname 0.0459 49 H17 -0.5706 -1.1539 -2.7953 H 1 noname 0.0459 50 H18 -2.7465 -1.8103 0.4348 H 1 noname 0.0459 51 H19 -1.1924 -1.7436 1.2461 H 1 noname 0.0459 52 H20 -0.2298 4.3570 -1.2689 H 1 noname 0.0459 53 H21 0.0577 5.7341 -2.3052 H 1 noname 0.0459 54 H22 0.9842 2.4918 -4.5502 H 1 noname 0.0459 55 H23 1.1521 2.1241 -2.7571 H 1 noname 0.0459 56 H24 -1.3776 -3.8668 -2.8069 H 1 noname 0.0580 57 H25 0.3005 -3.3472 -2.6598 H 1 noname 0.0580 58 H26 -2.5242 -4.0235 -0.1975 H 1 noname 0.0580 59 H27 -1.3349 -4.1158 1.0631 H 1 noname 0.0580 60 H28 1.9760 4.2233 -0.5861 H 1 noname 0.0580 61 H29 2.1145 5.8172 -1.1848 H 1 noname 0.0580 62 H30 2.8664 3.9315 -4.4734 H 1 noname 0.0580 63 H31 3.3546 2.6258 -3.4849 H 1 noname 0.0580 @BOND 1 1 10 1 2 1 11 1 3 2 12 1 4 2 13 1 5 15 3 1 6 3 28 1 7 4 20 1 8 4 32 1 9 5 26 1 10 5 27 1 11 6 29 1 12 6 30 1 13 7 14 1 14 7 16 1 15 7 36 1 16 8 21 1 17 8 22 1 18 8 25 1 19 9 23 1 20 9 24 1 21 9 31 1 22 10 25 2 23 11 28 2 24 12 31 2 25 13 32 2 26 14 17 1 27 14 18 1 28 14 19 1 29 15 16 1 30 15 20 1 31 15 33 1 32 16 34 1 33 16 35 1 34 17 38 1 35 17 44 1 36 17 45 1 37 18 41 1 38 18 42 1 39 18 43 1 40 19 37 1 41 19 39 1 42 19 40 1 43 20 46 1 44 20 47 1 45 21 26 1 46 21 48 1 47 21 49 1 48 22 27 1 49 22 50 1 50 22 51 1 51 23 29 1 52 23 52 1 53 23 53 1 54 24 30 1 55 24 54 1 56 24 55 1 57 25 28 1 58 26 56 1 59 26 57 1 60 27 58 1 61 27 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 30 63 1 66 31 32 1 @SUBSTRUCTURE 1 noname 1