@MOLECULE 72941662 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.3049 2.3950 -0.3328 O.3 1 noname -0.2671 2 O2 -1.0845 -3.1690 1.5101 O.2 1 noname -0.2875 3 O3 2.8145 -4.0343 1.1663 O.3 1 noname -0.2144 4 O4 0.7423 -4.8440 0.8156 O.2 1 noname -0.2524 5 N1 -2.4650 2.7440 0.2465 N.3 1 noname -0.1181 6 N2 1.3425 -0.2444 0.0073 N.3 1 noname -0.0074 7 N3 -5.1129 3.5486 -0.2786 N.3 1 noname -0.3037 8 C1 -2.8122 2.7702 -1.1486 C.3 1 noname 0.0160 9 C2 -2.9674 3.7391 1.1710 C.3 1 noname 0.0160 10 C3 2.2006 0.7671 -0.6211 C.3 1 noname 0.0401 11 C4 -1.8304 1.6075 0.6051 C.2 1 noname 0.0141 12 C5 0.0381 0.0565 0.3735 C.2 1 noname 0.0360 13 C6 -0.4729 1.3708 0.2005 C.2 1 noname -0.0038 14 C7 -4.3445 4.3435 0.7252 C.3 1 noname 0.0112 15 C8 -4.3597 2.6500 -1.2222 C.3 1 noname 0.0112 16 C9 1.4255 2.0015 -1.1653 C.3 1 noname 0.0696 17 C10 -0.8299 -0.9611 0.9130 C.2 1 noname -0.0419 18 C11 -2.6480 0.5925 1.1866 C.2 1 noname -0.0681 19 C12 1.8115 -1.5415 0.1987 C.2 1 noname -0.0262 20 C13 -2.1467 -0.7037 1.3313 C.2 1 noname -0.0290 21 C14 3.3566 1.2922 0.2687 C.3 1 noname -0.0465 22 C15 -0.3366 -2.2705 1.0676 C.2 1 noname 0.0986 23 C16 -5.9821 4.4405 -1.0444 C.3 1 noname -0.0132 24 C17 0.9977 -2.5727 0.7255 C.2 1 noname 0.1044 25 C18 1.5027 -3.8557 0.9018 C.2 1 noname 0.1210 26 H1 -3.0687 3.2962 2.1619 H 1 noname 0.0448 27 H2 -2.2496 4.5537 1.2674 H 1 noname 0.0448 28 H3 -2.5005 3.7202 -1.5827 H 1 noname 0.0448 29 H4 -2.3638 1.9442 -1.7006 H 1 noname 0.0448 30 H5 2.6578 0.3322 -1.5165 H 1 noname 0.0496 31 H6 -4.9662 4.5179 1.6035 H 1 noname 0.0443 32 H7 -4.1340 5.2975 0.2419 H 1 noname 0.0443 33 H8 -4.6904 2.8370 -2.2438 H 1 noname 0.0443 34 H9 -4.5638 1.6318 -0.8908 H 1 noname 0.0443 35 H10 1.0723 1.7924 -2.1751 H 1 noname 0.0588 36 H11 2.1086 2.8422 -1.2865 H 1 noname 0.0588 37 H12 -3.5949 0.8125 1.4954 H 1 noname 0.0640 38 H13 2.7771 -1.7564 -0.0500 H 1 noname 0.0765 39 H14 -2.7223 -1.4449 1.7307 H 1 noname 0.0631 40 H15 3.9325 2.0343 -0.2842 H 1 noname 0.0247 41 H16 2.9440 1.7489 1.1683 H 1 noname 0.0247 42 H17 4.0061 0.4624 0.5477 H 1 noname 0.0247 43 H18 -6.5429 3.8603 -1.7772 H 1 noname 0.0394 44 H19 -6.6760 4.9402 -0.3685 H 1 noname 0.0394 45 H20 -5.3754 5.1859 -1.5586 H 1 noname 0.0394 46 H21 3.2670 -4.8519 0.8709 H 1 noname 0.2216 @BOND 1 1 13 1 2 1 16 1 3 2 22 2 4 3 25 1 5 3 46 1 6 4 25 2 7 5 8 1 8 5 9 1 9 5 11 1 10 6 10 1 11 6 12 1 12 6 19 1 13 7 14 1 14 7 15 1 15 7 23 1 16 8 15 1 17 8 28 1 18 8 29 1 19 9 14 1 20 9 26 1 21 9 27 1 22 10 16 1 23 10 21 1 24 10 30 1 25 11 13 2 26 11 18 1 27 12 13 1 28 12 17 2 29 14 31 1 30 14 32 1 31 15 33 1 32 15 34 1 33 16 35 1 34 16 36 1 35 17 20 1 36 17 22 1 37 18 20 2 38 18 37 1 39 19 24 2 40 19 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 22 24 1 46 23 43 1 47 23 44 1 48 23 45 1 49 24 25 1 @SUBSTRUCTURE 1 noname 1