@MOLECULE DB01551 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.1077 2.0861 0.6160 O.3 1 noname -0.2591 2 C1 2.8189 3.1273 0.1035 C.2 1 noname 0.0258 3 C2 2.2259 1.0197 -0.3774 C.3 1 noname 0.1003 4 C3 2.9371 4.4658 0.5807 C.2 1 noname 0.0193 5 C4 3.4261 2.7892 -1.1095 C.2 1 noname -0.0147 6 C5 3.4807 1.3439 -1.2516 C.3 1 noname 0.0547 7 C6 0.9052 0.7966 -1.1990 C.3 1 noname 0.0817 8 O2 2.5155 4.7784 1.8245 O.3 1 noname -0.2680 9 C7 3.5050 5.4821 -0.2621 C.2 1 noname -0.0273 10 C8 3.9717 3.7524 -2.0052 C.2 1 noname -0.0557 11 C9 3.5074 0.8997 -2.7642 C.3 1 noname -0.0128 12 C10 4.7749 0.7298 -0.5976 C.3 1 noname -0.0276 13 O3 0.2606 2.0227 -1.5403 O.3 1 noname -0.3902 14 C11 1.1580 0.0130 -2.5190 C.3 1 noname -0.0240 15 C12 3.5847 4.6084 2.7434 C.3 1 noname 0.0424 16 C13 3.9741 5.1167 -1.5718 C.2 1 noname -0.0636 17 C14 4.5747 3.2833 -3.2807 C.3 1 noname 0.0161 18 C15 4.6678 1.7116 -3.4546 C.3 1 noname 0.0171 19 C16 2.1412 0.7569 -3.4668 C.3 1 noname -0.0454 20 C17 6.0869 1.1290 -1.3496 C.3 1 noname -0.0008 21 N1 5.9227 1.1350 -2.8473 N.3 1 noname -0.3026 22 C18 7.0930 1.7581 -3.4634 C.3 1 noname -0.0130 23 H1 2.3718 0.0942 0.1796 H 1 noname 0.0645 24 H2 0.1913 0.2849 -0.5535 H 1 noname 0.0628 25 H3 3.5786 6.5124 0.0861 H 1 noname 0.0651 26 H4 3.7292 -0.1614 -2.8782 H 1 noname 0.0329 27 H5 4.8528 1.1735 0.3950 H 1 noname 0.0290 28 H6 4.6857 -0.3511 -0.7059 H 1 noname 0.0290 29 H7 0.0153 2.4894 -0.7381 H 1 noname 0.2105 30 H8 1.6555 -0.9134 -2.2319 H 1 noname 0.0294 31 H9 0.2012 -0.0210 -3.0401 H 1 noname 0.0294 32 H10 3.2015 4.6693 3.7620 H 1 noname 0.0535 33 H11 4.0469 3.6337 2.5868 H 1 noname 0.0535 34 H12 4.3264 5.3916 2.5868 H 1 noname 0.0535 35 H13 4.3386 5.8889 -2.2492 H 1 noname 0.0626 36 H14 3.8899 3.6435 -4.0484 H 1 noname 0.0332 37 H15 5.5984 3.6559 -3.2453 H 1 noname 0.0332 38 H16 4.6668 1.5768 -4.5363 H 1 noname 0.0473 39 H17 1.7512 1.7657 -3.6025 H 1 noname 0.0271 40 H18 2.2989 0.1127 -4.3317 H 1 noname 0.0271 41 H19 6.3024 2.1625 -1.0786 H 1 noname 0.0430 42 H20 6.8180 0.3475 -1.1425 H 1 noname 0.0430 43 H21 7.7661 2.1165 -2.6846 H 1 noname 0.0394 44 H22 7.6110 1.0257 -4.0825 H 1 noname 0.0394 45 H23 6.7744 2.5968 -4.0825 H 1 noname 0.0394 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 9 16 2 17 10 17 1 18 10 16 1 19 11 18 1 20 11 19 1 21 12 20 1 22 14 19 1 23 17 18 1 24 18 21 1 25 20 21 1 26 21 22 1 27 3 23 1 28 7 24 1 29 9 25 1 30 11 26 1 31 12 27 1 32 12 28 1 33 13 29 1 34 14 30 1 35 14 31 1 36 15 32 1 37 15 33 1 38 15 34 1 39 16 35 1 40 17 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 22 43 1 48 22 44 1 49 22 45 1 @SUBSTRUCTURE 1 noname 1