@MOLECULE 222558 75 79 1 SMALL USER_CHARGES @ATOM 1 S1 7.5127 -0.0901 -0.5349 S 1 noname -0.0613 2 O1 7.6214 0.8524 0.7411 O.2 1 noname -0.1932 3 O2 8.7265 0.2069 -1.5180 O.2 1 noname -0.1932 4 N1 6.0179 0.2171 -1.3539 N.3 1 noname 0.0110 5 C1 7.5692 -1.8125 -0.0150 C.3 1 noname 0.0604 6 C2 5.9232 1.6821 -1.6940 C.3 1 noname 0.0295 7 C3 4.8956 -0.4491 -0.6132 C.3 1 noname 0.0295 8 C4 4.4662 2.1584 -1.9216 C.3 1 noname 0.0204 9 C5 3.4843 0.0562 -1.0165 C.3 1 noname 0.0204 10 N2 3.4926 1.5385 -0.9671 N.3 1 noname -0.0540 11 C6 2.8644 2.3750 0.1015 C.2 1 noname 0.0582 12 O3 2.5752 3.5743 -0.0996 O.2 1 noname -0.2805 13 C7 2.5999 1.7333 1.3978 C.2 1 noname 0.0826 14 N3 1.9343 0.5602 1.3627 N.2 1 noname -0.2148 15 C8 2.9897 2.2757 2.6270 C.2 1 noname 0.0709 16 C9 1.6198 -0.2236 2.4327 C.2 1 noname 0.0630 17 O4 3.7168 3.4095 2.7176 O.3 1 noname -0.2529 18 C10 2.5676 1.5509 3.7728 C.2 1 noname 0.0797 19 N4 1.9374 0.3435 3.6294 N.2 1 noname -0.2156 20 C11 0.9768 -1.4937 2.3128 C.2 1 noname -0.0182 21 C12 5.0997 3.0869 2.7094 C.3 1 noname 0.0425 22 N5 2.5713 2.0581 5.0392 N.3 1 noname -0.0794 23 C13 0.5102 -2.1268 3.5149 C.2 1 noname -0.0132 24 C14 0.8054 -2.1033 1.0183 C.2 1 noname -0.0132 25 C15 3.6931 1.8395 5.9313 C.3 1 noname 0.0282 26 C16 1.2964 2.5911 5.4840 C.3 1 noname 0.0282 27 C17 -0.1227 -3.3915 3.4367 C.2 1 noname -0.0220 28 C18 0.1720 -3.3746 0.9281 C.2 1 noname -0.0220 29 C19 3.1986 1.4342 7.3594 C.3 1 noname 0.0599 30 C20 0.8186 1.7735 6.7295 C.3 1 noname 0.0599 31 C21 -0.2648 -3.9802 2.1439 C.2 1 noname -0.0046 32 O5 1.8462 0.8911 7.2957 O.3 1 noname -0.3786 33 N6 -0.8389 -5.1875 2.0785 N.3 1 noname -0.1236 34 C22 -1.5364 -5.5396 0.9898 C.2 1 noname 0.1200 35 O6 -1.6509 -4.7405 0.0355 O.2 1 noname -0.2544 36 N7 -2.1112 -6.7483 0.9243 N.3 1 noname -0.1265 37 C23 -2.8087 -7.1003 -0.1644 C.2 1 noname -0.0215 38 C24 -3.4050 -8.3541 -0.2324 C.2 1 noname -0.0346 39 C25 -2.9361 -6.2117 -1.2256 C.2 1 noname -0.0346 40 C26 -4.1285 -8.7193 -1.3616 C.2 1 noname -0.0540 41 C27 -3.6596 -6.5769 -2.3549 C.2 1 noname -0.0540 42 C28 -4.2558 -7.8307 -2.4229 C.2 1 noname -0.0606 43 H1 7.5709 -1.8635 1.0738 H 1 noname 0.0440 44 H2 6.6960 -2.3376 -0.4021 H 1 noname 0.0440 45 H3 8.4750 -2.2793 -0.4021 H 1 noname 0.0440 46 H4 6.2880 2.2096 -0.8126 H 1 noname 0.0458 47 H5 6.4386 1.7933 -2.6479 H 1 noname 0.0458 48 H6 4.9434 -1.4977 -0.9070 H 1 noname 0.0458 49 H7 5.0371 -0.1685 0.4305 H 1 noname 0.0458 50 H8 4.4482 3.2256 -1.7005 H 1 noname 0.0449 51 H9 4.1712 1.8012 -2.9082 H 1 noname 0.0449 52 H10 3.3188 -0.2140 -2.0595 H 1 noname 0.0449 53 H11 2.7813 -0.2714 -0.2506 H 1 noname 0.0449 54 H12 5.4593 3.0031 3.7350 H 1 noname 0.0535 55 H13 5.2485 2.1384 2.1935 H 1 noname 0.0535 56 H14 5.6528 3.8718 2.1935 H 1 noname 0.0535 57 H15 0.6362 -1.6478 4.4859 H 1 noname 0.0630 58 H16 1.1527 -1.6058 0.1127 H 1 noname 0.0630 59 H17 4.2292 0.9890 5.5102 H 1 noname 0.0459 60 H18 4.1854 2.8087 6.0114 H 1 noname 0.0459 61 H19 1.5005 3.6125 5.8052 H 1 noname 0.0459 62 H20 0.5989 2.4058 4.6672 H 1 noname 0.0459 63 H21 -0.4857 -3.8913 4.3348 H 1 noname 0.0639 64 H22 0.0272 -3.8652 -0.0344 H 1 noname 0.0639 65 H23 3.8232 0.6113 7.7069 H 1 noname 0.0580 66 H24 3.1157 2.3442 7.9537 H 1 noname 0.0580 67 H25 0.6084 2.4925 7.5213 H 1 noname 0.0580 68 H26 0.0360 1.0971 6.3857 H 1 noname 0.0580 69 H27 -0.7459 -5.8326 2.8501 H 1 noname 0.1385 70 H28 -2.0187 -7.3939 1.6954 H 1 noname 0.1385 71 H29 -3.3051 -9.0509 0.5999 H 1 noname 0.0639 72 H30 -2.4685 -5.2285 -1.1723 H 1 noname 0.0639 73 H31 -4.5961 -9.7025 -1.4149 H 1 noname 0.0623 74 H32 -3.7595 -5.8801 -3.1871 H 1 noname 0.0623 75 H33 -4.8232 -8.1171 -3.3084 H 1 noname 0.0622 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 2 19 16 19 2 20 16 20 1 21 17 21 1 22 18 22 1 23 18 19 1 24 20 23 2 25 20 24 1 26 22 25 1 27 22 26 1 28 23 27 1 29 24 28 2 30 25 29 1 31 26 30 1 32 27 31 2 33 28 31 1 34 29 32 1 35 30 32 1 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 36 37 1 41 37 38 2 42 37 39 1 43 38 40 1 44 39 41 2 45 40 42 2 46 41 42 1 47 5 43 1 48 5 44 1 49 5 45 1 50 6 46 1 51 6 47 1 52 7 48 1 53 7 49 1 54 8 50 1 55 8 51 1 56 9 52 1 57 9 53 1 58 21 54 1 59 21 55 1 60 21 56 1 61 23 57 1 62 24 58 1 63 25 59 1 64 25 60 1 65 26 61 1 66 26 62 1 67 27 63 1 68 28 64 1 69 29 65 1 70 29 66 1 71 30 67 1 72 30 68 1 73 33 69 1 74 36 70 1 75 38 71 1 76 39 72 1 77 40 73 1 78 41 74 1 79 42 75 1 @SUBSTRUCTURE 1 noname 1