@MOLECULE 178230 81 87 1 SMALL USER_CHARGES @ATOM 1 O1 6.1055 0.1598 -4.0812 O.2 1 noname -0.2881 2 C1 5.8333 1.3631 -4.2825 C.2 1 noname 0.0391 3 N1 6.4387 2.1344 -5.3960 N.3 1 noname -0.0583 4 C2 4.8730 2.1213 -3.4137 C.2 1 noname 0.0420 5 C3 7.5979 3.1167 -5.2708 C.3 1 noname 0.0219 6 C4 5.5781 2.1299 -6.6054 C.3 1 noname 0.0357 7 C5 3.6708 2.5697 -4.0356 C.2 1 noname 0.1076 8 C6 5.0607 2.3883 -2.0043 C.2 1 noname 0.0738 9 C7 7.1914 4.6342 -5.3159 C.3 1 noname -0.0133 10 C8 8.8132 2.7778 -4.3183 C.3 1 noname -0.0133 11 C9 4.2128 2.8540 -6.4155 C.3 1 noname 0.0843 12 O2 3.3386 2.3290 -5.3715 O.3 1 noname -0.2253 13 N2 2.7283 3.1843 -3.2632 N.2 1 noname -0.2069 14 N3 4.0559 3.0282 -1.3731 N.2 1 noname -0.2356 15 C10 6.1666 2.0353 -1.1288 C.2 1 noname -0.0273 16 C11 8.1745 5.6235 -4.6076 C.3 1 noname 0.0482 17 C12 9.0281 3.7761 -3.1248 C.3 1 noname 0.0482 18 C13 3.4593 2.8791 -7.7468 C.3 1 noname -0.0342 19 C14 4.5682 4.2731 -5.9675 C.3 1 noname -0.0342 20 C15 2.8791 3.4129 -1.9245 C.2 1 noname 0.1041 21 C16 6.3440 2.4448 0.2569 C.2 1 noname -0.0200 22 C17 7.1614 1.2038 -1.7144 C.2 1 noname -0.0200 23 O3 8.5677 5.1528 -3.2878 O.3 1 noname -0.3811 24 N4 1.9001 3.9905 -1.1384 N.3 1 noname -0.0527 25 C18 7.5395 2.0842 0.9663 C.2 1 noname -0.0248 26 C19 8.3396 0.8338 -1.0745 C.2 1 noname -0.0248 27 C20 1.1053 5.0889 -1.7030 C.3 1 noname 0.0325 28 C21 1.7248 3.5118 0.2455 C.3 1 noname 0.0325 29 C22 8.5311 1.3166 0.2670 C.2 1 noname -0.0064 30 C23 0.4808 6.0017 -0.5829 C.3 1 noname 0.0713 31 C24 1.0436 4.5930 1.1626 C.3 1 noname 0.0713 32 N5 9.6988 1.0841 0.9483 N.3 1 noname -0.1234 33 O4 1.3007 5.9082 0.6094 O.3 1 noname -0.3721 34 C25 -0.8673 5.4551 -0.0773 C.3 1 noname -0.0229 35 C26 -0.4922 4.5228 1.0951 C.3 1 noname -0.0229 36 C27 10.9299 1.0422 0.2636 C.2 1 noname 0.1272 37 O5 10.9783 1.5572 -0.8744 O.2 1 noname -0.2530 38 N6 12.0906 0.4712 0.7607 N.3 1 noname -0.0877 39 C28 13.2681 0.9183 0.2761 C.2 1 noname 0.0977 40 N7 14.3814 0.5101 0.8719 N.2 1 noname -0.1442 41 C29 13.6346 1.8124 -0.7451 C.2 1 noname 0.0655 42 O6 15.4116 1.0266 0.2635 O.3 1 noname -0.3265 43 C30 15.0202 1.8338 -0.7462 C.2 1 noname 0.0951 44 C31 15.8841 2.5798 -1.6566 C.3 1 noname 0.0591 45 H1 8.0321 2.8736 -6.2406 H 1 noname 0.0474 46 H2 6.1354 2.7017 -7.3473 H 1 noname 0.0465 47 H3 5.3528 1.0785 -6.7843 H 1 noname 0.0465 48 H4 7.2142 4.9108 -6.3699 H 1 noname 0.0306 49 H5 6.2596 4.7030 -4.7544 H 1 noname 0.0306 50 H6 8.5666 1.8222 -3.8555 H 1 noname 0.0306 51 H7 9.7061 2.8695 -4.9367 H 1 noname 0.0306 52 H8 9.0983 5.6385 -5.1861 H 1 noname 0.0566 53 H9 7.6314 6.5505 -4.4238 H 1 noname 0.0566 54 H10 8.4215 3.4042 -2.2991 H 1 noname 0.0566 55 H11 10.1060 3.8840 -3.0037 H 1 noname 0.0566 56 H12 3.2720 1.8575 -8.0776 H 1 noname 0.0260 57 H13 2.5099 3.3988 -7.6172 H 1 noname 0.0260 58 H14 4.0590 3.3988 -8.4940 H 1 noname 0.0260 59 H15 4.5795 4.3182 -4.8784 H 1 noname 0.0260 60 H16 5.5525 4.5398 -6.3524 H 1 noname 0.0260 61 H17 3.8259 4.9723 -6.3524 H 1 noname 0.0260 62 H18 5.5758 3.0259 0.7672 H 1 noname 0.0630 63 H19 7.0102 0.8234 -2.7246 H 1 noname 0.0630 64 H20 7.6897 2.3837 2.0035 H 1 noname 0.0639 65 H21 9.0659 0.2062 -1.5908 H 1 noname 0.0639 66 H22 1.8197 5.6957 -2.2594 H 1 noname 0.0462 67 H23 0.2820 4.6009 -2.2246 H 1 noname 0.0462 68 H24 1.0367 2.6699 0.1683 H 1 noname 0.0462 69 H25 2.7361 3.3565 0.6211 H 1 noname 0.0462 70 H26 0.4175 7.0216 -0.9623 H 1 noname 0.0616 71 H27 1.4365 4.4853 2.1736 H 1 noname 0.0616 72 H28 9.6525 0.9446 1.9476 H 1 noname 0.1385 73 H29 -1.4344 6.2923 0.3297 H 1 noname 0.0294 74 H30 -1.2954 4.8406 -0.8693 H 1 noname 0.0294 75 H31 -0.7673 3.5057 0.8157 H 1 noname 0.0294 76 H32 -0.8864 4.9617 2.0117 H 1 noname 0.0294 77 H33 12.0785 -0.2558 1.4617 H 1 noname 0.1401 78 H34 12.9756 2.3768 -1.4049 H 1 noname 0.0682 79 H35 16.5841 3.1842 -1.0798 H 1 noname 0.0301 80 H36 16.4382 1.8824 -2.2848 H 1 noname 0.0301 81 H37 15.2749 3.2296 -2.2848 H 1 noname 0.0301 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 2 14 8 15 1 15 9 16 1 16 10 17 1 17 11 18 1 18 11 19 1 19 11 12 1 20 13 20 2 21 14 20 1 22 15 21 2 23 15 22 1 24 16 23 1 25 17 23 1 26 20 24 1 27 21 25 1 28 22 26 2 29 24 27 1 30 24 28 1 31 25 29 2 32 26 29 1 33 27 30 1 34 28 31 1 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 33 1 40 32 36 1 41 34 35 1 42 36 37 2 43 36 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 40 42 1 48 41 43 2 49 42 43 1 50 43 44 1 51 5 45 1 52 6 46 1 53 6 47 1 54 9 48 1 55 9 49 1 56 10 50 1 57 10 51 1 58 16 52 1 59 16 53 1 60 17 54 1 61 17 55 1 62 18 56 1 63 18 57 1 64 18 58 1 65 19 59 1 66 19 60 1 67 19 61 1 68 21 62 1 69 22 63 1 70 25 64 1 71 26 65 1 72 27 66 1 73 27 67 1 74 28 68 1 75 28 69 1 76 30 70 1 77 31 71 1 78 32 72 1 79 34 73 1 80 34 74 1 81 35 75 1 82 35 76 1 83 38 77 1 84 41 78 1 85 44 79 1 86 44 80 1 87 44 81 1 @SUBSTRUCTURE 1 noname 1