@MOLECULE 125496 66 69 1 SMALL USER_CHARGES @ATOM 1 S1 8.2493 -0.5155 1.7127 S 1 noname -0.0612 2 O1 9.7964 -0.3594 1.3808 O.2 1 noname -0.1932 3 O2 7.9578 0.0630 3.1648 O.2 1 noname -0.1932 4 N1 7.3170 0.3600 0.5447 N.3 1 noname 0.0112 5 C1 7.7966 -2.2568 1.6585 C.3 1 noname 0.0604 6 C2 5.9765 -0.2795 0.3976 C.3 1 noname 0.0316 7 C3 7.2697 1.8001 0.9252 C.3 1 noname 0.0290 8 C4 5.0918 0.4794 -0.6351 C.3 1 noname 0.0216 9 C5 6.5118 2.6142 -0.1607 C.3 1 noname 0.0133 10 N2 5.1640 1.9874 -0.4021 N.3 1 noname -0.2912 11 C6 5.5043 -0.0140 -2.0429 C.3 1 noname -0.0482 12 C7 4.0346 2.8829 -0.8750 C.3 1 noname 0.0340 13 C8 3.8906 4.2390 -0.1873 C.2 1 noname -0.0278 14 C9 3.7887 2.8412 -2.4243 C.3 1 noname -0.0452 15 C10 4.2356 5.4780 -0.7888 C.2 1 noname 0.0182 16 C11 3.4167 4.3558 1.1428 C.2 1 noname 0.0040 17 N3 4.0889 6.6633 -0.1323 N.2 1 noname -0.2449 18 C12 3.2623 5.5832 1.8852 C.2 1 noname 0.0137 19 C13 3.6233 6.7885 1.1499 C.2 1 noname 0.0634 20 C14 2.8027 5.4159 3.2300 C.2 1 noname 0.0827 21 N4 3.6696 8.1817 1.3278 N.3 1 noname 0.0204 22 N5 2.6428 6.4972 4.0449 N.2 1 noname -0.2171 23 N6 2.5200 4.1767 3.7585 N.2 1 noname -0.2385 24 C15 3.4731 9.2732 2.1232 C.2 1 noname 0.0201 25 C16 2.2183 6.3746 5.3431 C.2 1 noname 0.0964 26 C17 2.1008 4.0284 5.0391 C.2 1 noname 0.0686 27 C18 3.7858 10.5768 1.6133 C.2 1 noname 0.0265 28 C19 2.9761 9.2552 3.4529 C.2 1 noname 0.0265 29 N7 1.9578 5.1297 5.8108 N.2 1 noname -0.2274 30 N8 2.0658 7.4522 6.1248 N.3 1 noname -0.0771 31 C20 1.8089 2.7025 5.5760 C.3 1 noname 0.0696 32 N9 3.5992 11.6879 2.3950 N.2 1 noname -0.1934 33 N10 2.8063 10.3952 4.2035 N.2 1 noname -0.1934 34 C21 3.1217 11.6139 3.6629 C.2 1 noname 0.0923 35 O3 2.9576 12.7392 4.3904 O.3 1 noname -0.2143 36 C22 1.6498 13.2514 4.1814 C.3 1 noname 0.0456 37 H1 7.6975 -2.6382 2.6748 H 1 noname 0.0440 38 H2 6.8478 -2.3694 1.1340 H 1 noname 0.0440 39 H3 8.5705 -2.8172 1.1340 H 1 noname 0.0440 40 H4 6.1688 -1.2709 -0.0124 H 1 noname 0.0461 41 H5 5.4947 -0.1758 1.3698 H 1 noname 0.0461 42 H6 6.6787 1.8482 1.8399 H 1 noname 0.0458 43 H7 8.3044 2.1430 0.9263 H 1 noname 0.0458 44 H8 4.0259 0.2802 -0.5244 H 1 noname 0.0478 45 H9 6.3185 3.6047 0.2511 H 1 noname 0.0444 46 H10 7.0681 2.5104 -1.0923 H 1 noname 0.0444 47 H11 5.5090 -1.1039 -2.0591 H 1 noname 0.0247 48 H12 4.7930 0.3572 -2.7808 H 1 noname 0.0247 49 H13 6.5012 0.3572 -2.2804 H 1 noname 0.0247 50 H14 3.1720 2.3945 -0.4218 H 1 noname 0.0515 51 H15 3.7360 1.8042 -2.7560 H 1 noname 0.0250 52 H16 2.8506 3.3452 -2.6570 H 1 noname 0.0250 53 H17 4.6086 3.3452 -2.9360 H 1 noname 0.0250 54 H18 4.6320 5.5214 -1.8033 H 1 noname 0.0843 55 H19 3.1480 3.4221 1.6370 H 1 noname 0.0635 56 H20 4.0061 8.5997 0.4722 H 1 noname 0.1358 57 H21 4.1751 10.7268 0.6063 H 1 noname 0.0858 58 H22 2.7090 8.3100 3.9256 H 1 noname 0.0858 59 H23 2.8744 7.9809 6.4194 H 1 noname 0.1273 60 H24 1.1423 7.7358 6.4194 H 1 noname 0.1273 61 H25 1.8175 2.7416 6.6653 H 1 noname 0.0312 62 H26 0.8264 2.3794 5.2318 H 1 noname 0.0312 63 H27 2.5647 1.9966 5.2318 H 1 noname 0.0312 64 H28 1.1744 13.4376 5.1444 H 1 noname 0.0536 65 H29 1.7102 14.1836 3.6197 H 1 noname 0.0536 66 H30 1.0610 12.5262 3.6197 H 1 noname 0.0536 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 1 35 28 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 11 48 1 52 11 49 1 53 12 50 1 54 14 51 1 55 14 52 1 56 14 53 1 57 15 54 1 58 16 55 1 59 21 56 1 60 27 57 1 61 28 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 31 63 1 67 36 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1