@MOLECULE DB04427 87 90 1 SMALL USER_CHARGES @ATOM 1 S1 -4.9202 -1.5787 -0.4881 S 1 noname -0.0225 2 O1 -4.4947 -0.2727 -1.3289 O.2 1 noname -0.1818 3 O2 -6.0363 -1.1631 0.5931 O.2 1 noname -0.1818 4 N1 -3.4993 -2.1642 0.3579 N.3 1 noname 0.0796 5 C1 -5.5424 -2.9257 -1.5529 C.3 1 noname 0.0754 6 O3 -3.0030 -1.1061 1.0230 O.3 1 noname -0.2773 7 C2 -6.4926 -2.3179 -2.5859 C.3 1 noname -0.0128 8 C3 -1.8524 -1.6000 1.6934 C.3 1 noname 0.0949 9 C4 -7.0182 -3.3835 -3.5454 C.3 1 noname 0.0542 10 C5 -1.2402 -0.5049 2.4373 C.2 1 noname -0.0428 11 N2 -7.9370 -2.7813 -4.3442 N.2 1 noname -0.2200 12 C6 -5.9097 -3.8828 -4.4880 C.3 1 noname -0.0264 13 C7 -0.2340 0.2867 1.7988 C.2 1 noname -0.0493 14 C8 -1.6770 -0.2438 3.7746 C.2 1 noname -0.0493 15 C9 -9.1132 -3.2451 -4.3504 C.2 1 noname 0.0313 16 C10 -6.1616 -5.1373 -5.3575 C.3 1 noname -0.0258 17 C11 0.3490 1.3811 2.5126 C.2 1 noname -0.0584 18 C12 -1.0990 0.8483 4.4958 C.2 1 noname -0.0584 19 O4 -9.5464 -4.1654 -3.5090 O.3 1 noname -0.2586 20 C13 -9.9018 -2.6704 -5.3516 C.3 1 noname 0.1215 21 C14 -4.9651 -5.6257 -6.0851 C.2 1 noname -0.0549 22 C15 -0.0975 1.6431 3.8488 C.2 1 noname -0.0611 23 N3 -10.0733 -3.7589 -6.1715 N.2 1 noname -0.2150 24 C16 -11.2459 -2.1273 -4.8317 C.3 1 noname 0.0027 25 C17 -5.2516 -6.6621 -7.0372 C.2 1 noname -0.0572 26 C18 -3.6041 -5.1697 -5.9053 C.2 1 noname -0.0572 27 C19 -9.8390 -3.8080 -7.4184 C.2 1 noname -0.0493 28 C20 -12.1714 -1.5291 -5.8214 C.2 1 noname -0.0538 29 C21 -4.2018 -7.2440 -7.8001 C.2 1 noname -0.0605 30 C22 -2.5412 -5.7390 -6.6591 C.2 1 noname -0.0605 31 O5 -9.4166 -2.7213 -8.0374 O.3 1 noname -0.2550 32 N4 -10.0088 -4.9284 -8.1168 N.3 1 noname -0.0791 33 C23 -13.3764 -1.0072 -5.2401 C.2 1 noname -0.0565 34 C24 -11.9687 -1.4707 -7.2484 C.2 1 noname -0.0565 35 C25 -2.8577 -6.7725 -7.5962 C.2 1 noname -0.0616 36 C26 -9.8335 -4.8866 -9.5568 C.3 1 noname 0.0192 37 C27 -10.2370 -6.2190 -7.4758 C.3 1 noname 0.0192 38 C28 -14.3863 -0.4568 -6.0778 C.2 1 noname -0.0604 39 C29 -12.9665 -0.9291 -8.1010 C.2 1 noname -0.0604 40 C30 -9.1559 -6.1557 -10.2104 C.3 1 noname 0.0113 41 C31 -9.0178 -7.1522 -7.7593 C.3 1 noname 0.0113 42 C32 -14.1672 -0.4354 -7.5009 C.2 1 noname -0.0616 43 N5 -8.6292 -7.1862 -9.2217 N.3 1 noname -0.3037 44 C33 -8.8509 -8.5298 -9.7537 C.3 1 noname -0.0132 45 H1 -3.0063 -3.0404 0.4543 H 1 noname 0.1778 46 H2 -4.7270 -3.3318 -2.1514 H 1 noname 0.0479 47 H3 -6.1774 -3.5944 -0.9718 H 1 noname 0.0479 48 H4 -7.3562 -1.9498 -2.0319 H 1 noname 0.0301 49 H5 -5.8968 -1.6303 -3.1863 H 1 noname 0.0301 50 H6 -2.2074 -2.3299 2.4209 H 1 noname 0.0640 51 H7 -1.1479 -1.9014 0.9182 H 1 noname 0.0640 52 H8 -7.5125 -4.1909 -3.0052 H 1 noname 0.0552 53 H9 -5.7742 -3.0719 -5.2036 H 1 noname 0.0291 54 H10 -5.0932 -4.1653 -3.8234 H 1 noname 0.0291 55 H11 0.0845 0.0591 0.7815 H 1 noname 0.0626 56 H12 -2.4403 -0.8689 4.2380 H 1 noname 0.0626 57 H13 -6.4213 -5.9435 -4.6715 H 1 noname 0.0316 58 H14 -6.8619 -4.8387 -6.1377 H 1 noname 0.0316 59 H15 1.1161 2.0012 2.0488 H 1 noname 0.0622 60 H16 -1.4146 1.0697 5.5153 H 1 noname 0.0622 61 H17 -9.4057 -3.8665 -2.6076 H 1 noname 0.2196 62 H18 -9.3765 -1.8608 -5.8583 H 1 noname 0.0645 63 H19 0.3414 2.4789 4.3937 H 1 noname 0.0622 64 H20 -11.7873 -2.9918 -4.4475 H 1 noname 0.0343 65 H21 -10.9954 -1.3012 -4.1661 H 1 noname 0.0343 66 H22 -6.2744 -7.0100 -7.1820 H 1 noname 0.0625 67 H23 -3.3751 -4.3817 -5.1878 H 1 noname 0.0625 68 H24 -4.4216 -8.0306 -8.5220 H 1 noname 0.0622 69 H25 -1.5162 -5.3941 -6.5229 H 1 noname 0.0622 70 H26 -9.1605 -2.0622 -7.3880 H 1 noname 0.2209 71 H27 -13.5248 -1.0289 -4.1605 H 1 noname 0.0625 72 H28 -11.0445 -1.8427 -7.6907 H 1 noname 0.0625 73 H29 -2.0472 -7.2158 -8.1747 H 1 noname 0.0622 74 H30 -10.8535 -4.8373 -9.9380 H 1 noname 0.0449 75 H31 -9.1539 -4.0481 -9.7083 H 1 noname 0.0449 76 H32 -10.2640 -6.0158 -6.4053 H 1 noname 0.0449 77 H33 -11.1094 -6.6444 -7.9719 H 1 noname 0.0449 78 H34 -15.3035 -0.0621 -5.6408 H 1 noname 0.0622 79 H35 -12.8157 -0.8935 -9.1800 H 1 noname 0.0622 80 H36 -9.9419 -6.6731 -10.7604 H 1 noname 0.0443 81 H37 -8.2712 -5.7943 -10.7346 H 1 noname 0.0443 82 H38 -8.1638 -6.7150 -7.2420 H 1 noname 0.0443 83 H39 -9.3391 -8.1660 -7.5205 H 1 noname 0.0443 84 H40 -14.9422 -0.0286 -8.1505 H 1 noname 0.0622 85 H41 -8.9669 -9.2327 -8.9287 H 1 noname 0.0394 86 H42 -9.7537 -8.5343 -10.3645 H 1 noname 0.0394 87 H43 -7.9975 -8.8242 -10.3645 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 2 13 10 14 1 14 11 15 2 15 12 16 1 16 13 17 1 17 14 18 2 18 15 19 1 19 15 20 1 20 16 21 1 21 17 22 2 22 18 22 1 23 20 23 1 24 20 24 1 25 21 25 2 26 21 26 1 27 23 27 2 28 24 28 1 29 25 29 1 30 26 30 2 31 27 31 1 32 27 32 1 33 28 33 2 34 28 34 1 35 29 35 2 36 30 35 1 37 32 36 1 38 32 37 1 39 33 38 1 40 34 39 2 41 36 40 1 42 37 41 1 43 38 42 2 44 39 42 1 45 40 43 1 46 41 43 1 47 43 44 1 48 4 45 1 49 5 46 1 50 5 47 1 51 7 48 1 52 7 49 1 53 8 50 1 54 8 51 1 55 9 52 1 56 12 53 1 57 12 54 1 58 13 55 1 59 14 56 1 60 16 57 1 61 16 58 1 62 17 59 1 63 18 60 1 64 19 61 1 65 20 62 1 66 22 63 1 67 24 64 1 68 24 65 1 69 25 66 1 70 26 67 1 71 29 68 1 72 30 69 1 73 31 70 1 74 33 71 1 75 34 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 37 76 1 80 37 77 1 81 38 78 1 82 39 79 1 83 40 80 1 84 40 81 1 85 41 82 1 86 41 83 1 87 42 84 1 88 44 85 1 89 44 86 1 90 44 87 1 @SUBSTRUCTURE 1 noname 1