@MOLECULE 90410965 40 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2382 -1.6738 -1.3356 O.3 1 noname -0.2591 2 O2 -3.2799 -4.1586 -0.4016 O.3 1 noname -0.3861 3 O3 -1.6755 -0.7046 -4.0759 O.3 1 noname -0.2767 4 N1 1.9138 -0.6601 1.6860 N.3 1 noname -0.3023 5 C1 -0.5786 -1.6108 0.4870 C.3 1 noname 0.0569 6 C2 0.3410 -2.6574 1.2290 C.3 1 noname 0.0052 7 C3 1.8083 -2.0648 1.1682 C.3 1 noname 0.0206 8 C4 -2.0158 -2.0781 0.0471 C.3 1 noname 0.1042 9 C5 -0.5703 -0.2212 1.2126 C.3 1 noname -0.0273 10 C6 -0.0318 -1.4111 -0.8534 C.2 1 noname -0.0149 11 C7 2.3647 -1.9761 -0.2916 C.3 1 noname 0.0163 12 C8 0.6794 0.0774 2.0858 C.3 1 noname -0.0008 13 C9 1.3452 -1.4695 -1.2424 C.2 1 noname -0.0560 14 C10 -2.2418 -3.5925 0.3864 C.3 1 noname 0.0998 15 C11 0.1623 -3.9999 0.6854 C.2 1 noname -0.0721 16 C12 -1.0364 -1.2729 -1.8231 C.2 1 noname 0.0246 17 C13 -1.0458 -4.4198 0.2834 C.2 1 noname -0.0652 18 C14 2.8838 -0.6152 2.7790 C.3 1 noname -0.0130 19 C15 1.6826 -1.0540 -2.5566 C.2 1 noname -0.0639 20 C16 -0.7076 -0.9065 -3.1566 C.2 1 noname 0.0181 21 C17 0.6630 -0.7578 -3.4998 C.2 1 noname -0.0286 22 H1 0.0400 -2.7208 2.2827 H 1 noname 0.0372 23 H2 2.4731 -2.6848 1.7663 H 1 noname 0.0476 24 H3 -2.7987 -1.5179 0.5661 H 1 noname 0.0649 25 H4 -1.4699 -0.1232 1.8202 H 1 noname 0.0290 26 H5 -0.6297 0.5245 0.4199 H 1 noname 0.0290 27 H6 2.7025 -2.9617 -0.6121 H 1 noname 0.0332 28 H7 3.2726 -1.3756 -0.3480 H 1 noname 0.0332 29 H8 0.4517 -0.1346 3.1304 H 1 noname 0.0430 30 H9 0.8880 1.1469 2.1136 H 1 noname 0.0430 31 H10 -2.5672 -3.6418 1.4324 H 1 noname 0.0673 32 H11 0.9411 -4.6068 0.6127 H 1 noname 0.0577 33 H12 -1.1292 -5.3291 -0.0991 H 1 noname 0.0600 34 H13 2.9604 0.4050 3.1550 H 1 noname 0.0394 35 H14 2.5565 -1.2750 3.5825 H 1 noname 0.0394 36 H15 3.8575 -0.9421 2.4143 H 1 noname 0.0394 37 H16 2.6628 -0.9675 -2.8253 H 1 noname 0.0626 38 H17 0.9173 -0.4350 -4.4333 H 1 noname 0.0651 39 H18 -4.1167 -3.6769 -0.2343 H 1 noname 0.2110 40 H19 -2.5527 -0.8505 -3.6641 H 1 noname 0.2183 @BOND 1 1 8 1 2 1 16 1 3 14 2 1 4 2 39 1 5 3 20 1 6 3 40 1 7 4 7 1 8 4 12 1 9 4 18 1 10 5 6 1 11 5 8 1 12 5 9 1 13 5 10 1 14 6 7 1 15 6 15 1 16 6 22 1 17 7 11 1 18 7 23 1 19 8 14 1 20 8 24 1 21 9 12 1 22 9 25 1 23 9 26 1 24 10 13 2 25 10 16 1 26 11 13 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 19 1 32 14 17 1 33 14 31 1 34 15 17 2 35 15 32 1 36 16 20 2 37 17 33 1 38 18 34 1 39 18 35 1 40 18 36 1 41 19 21 2 42 19 37 1 43 20 21 1 44 21 38 1 @SUBSTRUCTURE 1 noname 1