@MOLECULE 71587956 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.6333 2.4415 -1.8780 O.2 1 noname -0.2961 2 O2 3.4610 10.3527 -3.8907 O.2 1 noname -0.2965 3 N1 1.5921 3.5791 -3.5572 N.3 1 noname -0.0749 4 N2 2.5218 9.6570 -1.9758 N.3 1 noname -0.0802 5 N3 1.0969 -4.7059 -7.6565 N.2 1 noname -0.2531 6 C1 1.5919 4.7638 -2.7925 C.3 1 noname 0.0281 7 C2 2.1803 5.8476 -3.5740 C.2 1 noname -0.0331 8 C3 1.0962 1.2794 -3.7930 C.2 1 noname -0.0101 9 C4 2.2887 7.1203 -3.0258 C.2 1 noname -0.0098 10 C5 1.0965 -1.1384 -5.3537 C.2 1 noname -0.0242 11 C6 2.8488 8.1521 -3.7698 C.2 1 noname -0.0089 12 C7 1.0961 2.4472 -3.0392 C.2 1 noname 0.0120 13 C8 2.6320 5.6067 -4.8663 C.2 1 noname -0.0361 14 C9 2.1321 1.0945 -4.7659 C.2 1 noname -0.0137 15 C10 0.0604 0.3165 -3.5611 C.2 1 noname -0.0137 16 C11 2.1100 -0.1122 -5.5265 C.2 1 noname -0.0322 17 C12 0.0828 -0.8735 -4.3475 C.2 1 noname -0.0322 18 C13 1.0966 -2.3800 -6.1552 C.2 1 noname -0.0207 19 C14 3.3006 7.9113 -5.0622 C.2 1 noname -0.0178 20 C15 3.1921 6.6386 -5.6104 C.2 1 noname -0.0439 21 C16 2.9573 9.4248 -3.2216 C.2 1 noname 0.0106 22 C17 0.0732 -3.3882 -5.9626 C.2 1 noname -0.0127 23 C18 2.1202 -2.6195 -7.1531 C.2 1 noname -0.0127 24 C19 0.0766 -4.5816 -6.7356 C.2 1 noname 0.0012 25 C20 2.1172 -3.8153 -7.9223 C.2 1 noname 0.0012 26 C21 3.1383 10.6499 -1.1871 C.3 1 noname -0.0085 27 H1 0.5677 5.0233 -2.5249 H 1 noname 0.0483 28 H2 2.1768 4.6108 -1.8855 H 1 noname 0.0483 29 H3 1.9572 7.2970 -2.0775 H 1 noname 0.0634 30 H4 1.9512 3.5835 -4.4582 H 1 noname 0.1317 31 H5 2.5524 4.6728 -5.2686 H 1 noname 0.0626 32 H6 2.8568 1.7979 -4.9089 H 1 noname 0.0630 33 H7 -0.6643 0.4757 -2.8612 H 1 noname 0.0630 34 H8 2.8395 -0.2613 -6.2237 H 1 noname 0.0629 35 H9 -0.6465 -1.5704 -4.1964 H 1 noname 0.0629 36 H10 3.7116 8.6685 -5.6082 H 1 noname 0.0630 37 H11 3.5236 6.4618 -6.5587 H 1 noname 0.0622 38 H12 -0.6567 -3.2401 -5.2657 H 1 noname 0.0645 39 H13 2.8500 -1.9233 -7.3050 H 1 noname 0.0645 40 H14 1.7825 9.1420 -1.6166 H 1 noname 0.1309 41 H15 -0.6338 -5.3037 -6.6164 H 1 noname 0.0839 42 H16 2.8277 -4.0039 -8.6295 H 1 noname 0.0839 43 H17 2.4015 11.4043 -0.9112 H 1 noname 0.0396 44 H18 3.5479 10.1951 -0.2851 H 1 noname 0.0396 45 H19 3.9423 11.1180 -1.7552 H 1 noname 0.0396 @BOND 1 1 12 2 2 2 21 2 3 3 6 1 4 3 12 1 5 3 30 1 6 4 21 1 7 4 26 1 8 4 40 1 9 5 24 2 10 5 25 1 11 6 7 1 12 6 27 1 13 6 28 1 14 7 9 2 15 7 13 1 16 8 12 1 17 8 14 2 18 8 15 1 19 9 11 1 20 9 29 1 21 10 16 2 22 10 17 1 23 10 18 1 24 11 19 2 25 11 21 1 26 13 20 2 27 13 31 1 28 14 16 1 29 14 32 1 30 15 17 2 31 15 33 1 32 16 34 1 33 17 35 1 34 18 22 2 35 18 23 1 36 19 20 1 37 19 36 1 38 20 37 1 39 22 24 1 40 22 38 1 41 23 25 2 42 23 39 1 43 24 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 @SUBSTRUCTURE 1 noname 1