@MOLECULE 50349631 85 90 1 SMALL USER_CHARGES @ATOM 1 O1 0.3579 -9.3428 -1.5952 O.2 1 noname -0.2544 2 C1 1.4863 -9.8567 -1.4373 C.2 1 noname 0.1202 3 N1 2.5755 -9.0596 -1.7912 N.3 1 noname -0.1234 4 N2 1.5001 -11.1596 -0.9276 N.3 1 noname -0.1233 5 C2 2.3430 -7.7684 -2.1353 C.2 1 noname -0.0020 6 C3 0.3281 -11.7589 -0.6023 C.2 1 noname -0.0053 7 C4 3.2998 -7.3046 -3.0826 C.2 1 noname -0.0215 8 C5 1.2540 -6.9513 -1.6384 C.2 1 noname -0.0215 9 C6 0.5598 -13.0913 -0.1521 C.2 1 noname -0.0198 10 C7 -1.0023 -11.1713 -0.6830 C.2 1 noname -0.0198 11 C8 3.1809 -5.9837 -3.5660 C.2 1 noname -0.0104 12 C9 1.1409 -5.6435 -2.1315 C.2 1 noname -0.0104 13 C10 -0.5569 -13.8477 0.2425 C.2 1 noname -0.0099 14 C11 -2.1182 -11.9289 -0.3080 C.2 1 noname -0.0099 15 C12 2.0988 -5.1673 -3.0779 C.2 1 noname -0.0177 16 C13 -1.8609 -13.2492 0.1495 C.2 1 noname -0.0110 17 C14 1.9456 -3.8273 -3.5297 C.2 1 noname 0.0921 18 C15 -3.0798 -13.9306 0.5445 C.2 1 noname 0.0106 19 N3 2.7364 -3.2402 -4.4582 N.2 1 noname -0.2022 20 N4 0.9441 -3.0897 -3.0043 N.2 1 noname -0.2208 21 O2 -4.0878 -13.4115 1.0708 O.2 1 noname -0.2964 22 N5 -2.9023 -15.3253 0.2117 N.3 1 noname -0.0772 23 C16 2.5073 -1.9533 -4.8415 C.2 1 noname 0.1325 24 C17 0.6550 -1.8224 -3.3756 C.2 1 noname 0.1090 25 C18 -4.0118 -15.9343 0.8632 C.3 1 noname 0.0158 26 O3 3.3516 -1.3108 -5.7004 O.3 1 noname -0.2000 27 N6 1.4530 -1.2664 -4.3118 N.2 1 noname -0.1890 28 N7 -0.4132 -1.2341 -2.7727 N.3 1 noname -0.0525 29 C19 -3.8779 -17.4271 0.5472 C.3 1 noname 0.0113 30 C20 4.4031 -0.6637 -4.9538 C.3 1 noname 0.0930 31 C21 -1.6681 -1.9556 -2.7407 C.3 1 noname 0.0296 32 C22 -0.2555 0.0183 -2.0630 C.3 1 noname 0.0296 33 N8 -5.1230 -18.1526 0.8129 N.3 1 noname -0.3020 34 C23 3.9884 0.5206 -4.0685 C.3 1 noname 0.0737 35 C24 5.4290 0.0521 -5.8198 C.3 1 noname -0.0002 36 C25 -2.0132 -2.2596 -1.2512 C.3 1 noname 0.0600 37 C26 -1.0279 0.0211 -0.6998 C.3 1 noname 0.0600 38 C27 -4.8423 -19.6373 0.8740 C.3 1 noname -0.0017 39 C28 -6.2383 -17.6085 -0.0722 C.3 1 noname -0.0017 40 O4 5.2282 1.0376 -3.6220 O.3 1 noname -0.3785 41 C29 6.0114 1.0620 -4.8182 C.3 1 noname 0.0494 42 O5 -1.5094 -1.2934 -0.2720 O.3 1 noname -0.3786 43 C30 -6.0643 -20.4619 0.3706 C.3 1 noname -0.0403 44 C31 -6.4436 -18.4628 -1.3354 C.3 1 noname -0.0403 45 C32 -6.7151 -19.9463 -0.9634 C.3 1 noname -0.0509 46 H1 3.5215 -9.4134 -1.7983 H 1 noname 0.1385 47 H2 2.3610 -11.6705 -0.7938 H 1 noname 0.1385 48 H3 4.1075 -7.9481 -3.4310 H 1 noname 0.0639 49 H4 0.5325 -7.3140 -0.9063 H 1 noname 0.0639 50 H5 1.5615 -13.5192 -0.1108 H 1 noname 0.0639 51 H6 -1.1652 -10.1505 -1.0289 H 1 noname 0.0639 52 H7 3.9009 -5.6065 -4.2922 H 1 noname 0.0630 53 H8 0.3244 -5.0095 -1.7859 H 1 noname 0.0630 54 H9 -0.4163 -14.8647 0.6084 H 1 noname 0.0631 55 H10 -3.1252 -11.5162 -0.3685 H 1 noname 0.0631 56 H11 -2.1804 -15.7659 -0.3404 H 1 noname 0.1313 57 H12 -3.8655 -15.7856 1.9330 H 1 noname 0.0446 58 H13 -4.9085 -15.5498 0.3771 H 1 noname 0.0446 59 H14 -3.7145 -17.5137 -0.5270 H 1 noname 0.0443 60 H15 -3.1476 -17.8378 1.2444 H 1 noname 0.0443 61 H16 4.7199 -1.5656 -4.4301 H 1 noname 0.0635 62 H17 -2.4171 -1.2669 -3.1317 H 1 noname 0.0459 63 H18 -1.4800 -2.9017 -3.2482 H 1 noname 0.0459 64 H19 0.8096 0.0790 -1.8396 H 1 noname 0.0459 65 H20 -0.7204 0.7639 -2.7080 H 1 noname 0.0459 66 H21 3.5293 1.2905 -4.6887 H 1 noname 0.0593 67 H22 3.4659 0.1466 -3.1881 H 1 noname 0.0593 68 H23 6.2083 -0.6607 -6.0891 H 1 noname 0.0317 69 H24 4.8986 0.5999 -6.5987 H 1 noname 0.0317 70 H25 -3.0972 -2.1901 -1.1612 H 1 noname 0.0580 71 H26 -1.5035 -3.1887 -0.9958 H 1 noname 0.0580 72 H27 -0.3135 0.3110 0.0707 H 1 noname 0.0580 73 H28 -1.9356 0.6058 -0.8491 H 1 noname 0.0580 74 H29 -4.0277 -19.8159 0.1722 H 1 noname 0.0430 75 H30 -4.7133 -19.8732 1.9303 H 1 noname 0.0430 76 H31 -7.1552 -17.6961 0.5106 H 1 noname 0.0430 77 H32 -5.9013 -16.6300 -0.4142 H 1 noname 0.0430 78 H33 7.0031 0.7160 -4.5269 H 1 noname 0.0567 79 H34 5.8830 2.0620 -5.2327 H 1 noname 0.0567 80 H35 -5.6704 -21.4525 0.1432 H 1 noname 0.0279 81 H36 -6.8293 -20.3425 1.1377 H 1 noname 0.0279 82 H37 -7.3497 -18.0899 -1.8130 H 1 noname 0.0279 83 H38 -5.4964 -18.4444 -1.8744 H 1 noname 0.0279 84 H39 -6.2488 -20.5274 -1.7590 H 1 noname 0.0267 85 H40 -7.7918 -20.0056 -0.8044 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 30 26 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 33 39 1 42 34 40 1 43 35 41 1 44 36 42 1 45 37 42 1 46 38 43 1 47 39 44 1 48 40 41 1 49 43 45 1 50 44 45 1 51 3 46 1 52 4 47 1 53 7 48 1 54 8 49 1 55 9 50 1 56 10 51 1 57 11 52 1 58 12 53 1 59 13 54 1 60 14 55 1 61 22 56 1 62 25 57 1 63 25 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 32 65 1 71 34 66 1 72 34 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 37 72 1 78 37 73 1 79 38 74 1 80 38 75 1 81 39 76 1 82 39 77 1 83 41 78 1 84 41 79 1 85 43 80 1 86 43 81 1 87 44 82 1 88 44 83 1 89 45 84 1 90 45 85 1 @SUBSTRUCTURE 1 noname 1