@MOLECULE 71587984 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.4102 -2.5527 2.8462 O.3 1 noname -0.2048 2 O2 1.8471 -4.1660 3.0082 O.2 1 noname -0.2536 3 O3 0.4991 -5.2027 7.5685 O.2 1 noname -0.2968 4 O4 5.3190 -0.1642 17.5641 O.2 1 noname -0.2917 5 O5 7.6059 -0.7041 16.3187 O.3 1 noname -0.2150 6 O6 7.3192 -2.5781 15.1028 O.2 1 noname -0.2533 7 N1 0.5291 -3.1480 6.6683 N.3 1 noname -0.0780 8 N2 1.8378 -1.8593 12.6958 N.3 1 noname 0.0138 9 N3 3.0387 -2.0095 13.0763 N.2 1 noname -0.2843 10 C1 0.9059 -3.5981 5.3863 C.3 1 noname 0.0123 11 C2 2.0350 -2.7171 4.8479 C.3 1 noname 0.0467 12 C3 4.2229 -3.2771 1.9346 C.3 1 noname 0.0617 13 C4 0.8754 -3.4488 8.9878 C.2 1 noname -0.0312 14 C5 2.4251 -3.1832 3.5205 C.2 1 noname 0.1414 15 C6 0.6285 -3.9690 7.7227 C.2 1 noname 0.0065 16 C7 5.2535 -2.3345 1.3099 C.3 1 noname -0.0383 17 C8 4.9455 -4.4021 2.6783 C.3 1 noname -0.0383 18 C9 1.4387 -2.4015 11.5301 C.2 1 noname -0.0060 19 C10 1.0183 -2.0338 9.1301 C.2 1 noname -0.0154 20 C11 0.9758 -4.3511 10.0910 C.2 1 noname -0.0154 21 C12 1.2931 -1.5021 10.4247 C.2 1 noname -0.0351 22 C13 1.2588 -3.8200 11.3873 C.2 1 noname -0.0351 23 C14 3.5741 -1.4628 14.1057 C.2 1 noname 0.0171 24 C15 4.8978 -1.6919 14.3046 C.2 1 noname 0.0552 25 C16 5.5070 -1.2667 15.4319 C.2 1 noname 0.1143 26 C17 2.8647 -0.6879 14.9688 C.2 1 noname 0.0143 27 C18 4.7997 -0.5139 16.4821 C.2 1 noname 0.1052 28 C19 3.4201 -0.2260 16.1066 C.2 1 noname 0.0462 29 C20 6.8271 -1.5446 15.6049 C.2 1 noname 0.1192 30 H1 0.0491 -3.5413 4.7149 H 1 noname 0.0438 31 H2 1.2495 -4.6306 5.4502 H 1 noname 0.0438 32 H3 1.6913 -1.6847 4.7841 H 1 noname 0.0386 33 H4 2.8918 -2.7740 5.5193 H 1 noname 0.0386 34 H5 3.5977 -3.7032 1.1499 H 1 noname 0.0603 35 H6 0.1979 -2.2441 6.7870 H 1 noname 0.1313 36 H7 5.8774 -2.8905 0.6102 H 1 noname 0.0257 37 H8 5.5693 -4.9582 1.9785 H 1 noname 0.0257 38 H9 4.2113 -5.0736 3.1233 H 1 noname 0.0257 39 H10 5.5707 -3.9759 3.4630 H 1 noname 0.0257 40 H11 4.7388 -1.5330 0.7801 H 1 noname 0.0257 41 H12 5.8787 -1.9083 2.0946 H 1 noname 0.0257 42 H13 0.9257 -1.4173 8.3228 H 1 noname 0.0631 43 H14 0.8480 -5.3541 9.9562 H 1 noname 0.0631 44 H15 1.3847 -0.4955 10.5615 H 1 noname 0.0640 45 H16 1.3318 -4.4367 12.1965 H 1 noname 0.0640 46 H17 1.6101 -0.9165 12.7085 H 1 noname 0.1559 47 H18 5.4207 -2.1751 13.6167 H 1 noname 0.0655 48 H19 1.9248 -0.4593 14.7581 H 1 noname 0.0647 49 H20 2.8695 0.3313 16.7118 H 1 noname 0.0664 50 H21 8.3758 -1.0522 16.8152 H 1 noname 0.2216 @BOND 1 1 12 1 2 1 14 1 3 2 14 2 4 3 15 2 5 4 27 2 6 5 29 1 7 5 50 1 8 6 29 2 9 7 10 1 10 7 15 1 11 7 35 1 12 8 9 1 13 8 18 1 14 8 46 1 15 9 23 2 16 10 11 1 17 10 30 1 18 10 31 1 19 11 14 1 20 11 32 1 21 11 33 1 22 12 16 1 23 12 17 1 24 12 34 1 25 13 15 1 26 13 19 2 27 13 20 1 28 16 36 1 29 16 40 1 30 16 41 1 31 17 37 1 32 17 38 1 33 17 39 1 34 18 21 2 35 18 22 1 36 19 21 1 37 19 42 1 38 20 22 2 39 20 43 1 40 21 44 1 41 22 45 1 42 23 24 1 43 23 26 1 44 24 25 2 45 24 47 1 46 25 27 1 47 25 29 1 48 26 28 2 49 26 48 1 50 27 28 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1