@MOLECULE 102560 70 74 1 SMALL USER_CHARGES @ATOM 1 S1 4.4713 -6.9204 8.9811 S 1 noname -0.0654 2 O1 3.3716 -7.7777 9.7452 O.2 1 noname -0.1944 3 O2 5.9206 -7.4083 9.4167 O.2 1 noname -0.1944 4 N1 4.2813 -7.1290 7.2723 N.3 1 noname 0.0020 5 C1 4.2731 -5.1808 9.3990 C.3 1 noname 0.0602 6 C2 3.0027 -6.5589 6.8510 C.3 1 noname 0.0245 7 C3 2.9726 -5.0326 7.1968 C.3 1 noname -0.0349 8 C4 2.6885 -7.0092 5.3925 C.3 1 noname -0.0349 9 C5 2.2465 -4.1215 6.1568 C.3 1 noname -0.0358 10 C6 3.0858 -5.9367 4.3502 C.3 1 noname -0.0358 11 C7 2.4363 -4.5118 4.6466 C.3 1 noname 0.0143 12 N2 1.2300 -4.3510 3.8683 N.3 1 noname -0.0674 13 C8 1.3825 -4.4002 2.5252 C.2 1 noname 0.0819 14 N3 2.2382 -3.5502 1.8954 N.2 1 noname -0.2407 15 N4 0.8798 -5.4517 1.8111 N.2 1 noname -0.2704 16 C9 2.6636 -3.7200 0.6051 C.2 1 noname 0.0455 17 C10 1.2375 -5.7219 0.5279 C.2 1 noname 0.0076 18 N5 3.5719 -2.8019 0.0517 N.3 1 noname -0.0598 19 C11 2.1593 -4.8597 -0.1029 C.2 1 noname -0.0304 20 C12 4.0462 -2.7256 -1.2147 C.2 1 noname -0.0785 21 C13 4.1640 -1.7671 0.7238 C.2 1 noname -0.1171 22 C14 4.9643 -1.6567 -1.3520 C.2 1 noname -0.0314 23 C15 3.7503 -3.5340 -2.3539 C.2 1 noname -0.0598 24 C16 5.0180 -1.0349 -0.1015 C.2 1 noname -0.0339 25 C17 5.6287 -1.3814 -2.5928 C.2 1 noname -0.0102 26 C18 4.3782 -3.3086 -3.5915 C.2 1 noname -0.0493 27 N6 6.5486 -0.3631 -2.8063 N.3 1 noname -0.1282 28 C19 5.3081 -2.2560 -3.6935 C.2 1 noname -0.0487 29 C20 7.7163 -0.2424 -1.9474 C.3 1 noname 0.0164 30 C21 6.4087 0.5521 -3.9329 C.3 1 noname 0.0164 31 C22 9.0344 0.0913 -2.7131 C.3 1 noname 0.0190 32 C23 7.6280 0.3736 -4.8864 C.3 1 noname 0.0190 33 N7 8.9094 -0.0052 -4.2054 N.3 1 noname -0.0639 34 C24 9.9494 -0.4326 -4.9342 C.2 1 noname 0.0496 35 O3 9.8497 -0.5146 -6.1775 O.2 1 noname -0.2904 36 C25 11.1991 -0.8026 -4.2761 C.3 1 noname 0.1089 37 C26 11.4842 -2.1073 -4.5438 C.1 1 noname 0.0671 38 N8 11.7245 -3.2069 -4.7694 N.1 1 noname -0.1931 39 H1 4.8734 -7.5524 6.5721 H 1 noname 0.1442 40 H2 4.2601 -5.0668 10.4830 H 1 noname 0.0440 41 H3 5.1038 -4.6104 8.9836 H 1 noname 0.0440 42 H4 3.3353 -4.8120 8.9836 H 1 noname 0.0440 43 H5 2.1992 -6.9938 7.4454 H 1 noname 0.0478 44 H6 2.3860 -4.9526 8.1120 H 1 noname 0.0283 45 H7 4.0140 -4.7109 7.1871 H 1 noname 0.0283 46 H8 3.3245 -7.8720 5.1946 H 1 noname 0.0283 47 H9 1.6046 -7.1050 5.3283 H 1 noname 0.0283 48 H10 1.1828 -4.2480 6.3585 H 1 noname 0.0283 49 H11 2.7086 -3.1401 6.2639 H 1 noname 0.0283 50 H12 4.1639 -5.8150 4.4546 H 1 noname 0.0283 51 H13 2.6651 -6.2798 3.4050 H 1 noname 0.0283 52 H14 3.0985 -3.7369 4.2603 H 1 noname 0.0469 53 H15 0.3067 -4.2084 4.2521 H 1 noname 0.1315 54 H16 0.8055 -6.5890 0.0283 H 1 noname 0.0841 55 H17 2.4776 -5.0713 -1.1237 H 1 noname 0.0675 56 H18 3.9799 -1.5543 1.7769 H 1 noname 0.0796 57 H19 3.0258 -4.3447 -2.2768 H 1 noname 0.0642 58 H20 5.6053 -0.1589 0.1735 H 1 noname 0.0643 59 H21 4.1490 -3.9361 -4.4528 H 1 noname 0.0623 60 H22 5.7965 -2.1133 -4.6574 H 1 noname 0.0639 61 H23 7.4939 0.6092 -1.3044 H 1 noname 0.0448 62 H24 7.8390 -1.2350 -1.5142 H 1 noname 0.0448 63 H25 5.5143 0.2299 -4.4662 H 1 noname 0.0448 64 H26 6.4580 1.5544 -3.5073 H 1 noname 0.0448 65 H27 9.2528 1.1405 -2.5140 H 1 noname 0.0449 66 H28 9.7568 -0.6773 -2.4386 H 1 noname 0.0449 67 H29 7.3926 -0.4734 -5.5307 H 1 noname 0.0449 68 H30 7.8223 1.3532 -5.3232 H 1 noname 0.0449 69 H31 12.0035 -0.2275 -4.7346 H 1 noname 0.0520 70 H32 11.0392 -0.7532 -3.1990 H 1 noname 0.0520 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 11 9 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 2 29 25 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 27 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 36 37 1 42 37 38 3 43 4 39 1 44 5 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 10 50 1 55 10 51 1 56 11 52 1 57 12 53 1 58 17 54 1 59 19 55 1 60 21 56 1 61 23 57 1 62 24 58 1 63 26 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 31 65 1 70 31 66 1 71 32 67 1 72 32 68 1 73 36 69 1 74 36 70 1 @SUBSTRUCTURE 1 noname 1