@MOLECULE DB02747 70 71 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4890 -5.7924 1.9950 O.2 1 noname -0.2496 2 C1 -3.6079 -4.9798 2.3500 C.2 1 noname 0.1437 3 O2 -2.4390 -5.4292 2.8541 O.3 1 noname -0.2140 4 C2 -3.8431 -3.5448 2.2196 C.3 1 noname 0.0914 5 N1 -2.8317 -2.9633 1.3385 N.3 1 noname -0.2955 6 C3 -3.7577 -2.8867 3.5982 C.3 1 noname -0.0401 7 C4 -3.0672 -1.5264 1.2079 C.3 1 noname 0.0726 8 C5 -4.3666 -1.3047 0.6535 C.2 1 noname 0.0298 9 C6 -2.0088 -0.9178 0.2857 C.3 1 noname -0.0259 10 O3 -4.6668 -1.7867 -0.5381 O.3 1 noname -0.2603 11 N2 -5.2353 -0.6416 1.3103 N.2 1 noname -0.2169 12 C7 -0.6185 -1.1550 0.8788 C.3 1 noname -0.0259 13 C8 -6.4847 -0.4285 0.7773 C.3 1 noname 0.1166 14 C9 0.3915 -0.5743 -0.0011 C.2 1 noname -0.0549 15 C10 -6.3532 0.3381 -0.5402 C.2 1 noname 0.0436 16 C11 -7.2712 0.3344 1.6962 C.3 1 noname -0.0215 17 C12 0.9499 -1.3395 -1.0183 C.2 1 noname -0.0572 18 C13 0.7947 0.7438 0.1784 C.2 1 noname -0.0572 19 O4 -5.7919 1.5328 -0.5555 O.3 1 noname -0.2562 20 N3 -6.7856 -0.1770 -1.6234 N.2 1 noname -0.2023 21 C14 -7.4027 -0.4322 3.0138 C.3 1 noname -0.0375 22 C15 1.9114 -0.7867 -1.8561 C.2 1 noname -0.0605 23 C16 1.7563 1.2966 -0.6594 C.2 1 noname -0.0605 24 C17 -6.6734 0.4769 -2.7472 C.2 1 noname 0.0000 25 C18 -8.2442 0.3841 3.9969 C.3 1 noname 0.0061 26 C19 2.3147 0.5314 -1.6766 C.2 1 noname -0.0616 27 C20 -7.1448 -0.0846 -3.9281 C.2 1 noname -0.0160 28 C21 -6.0824 1.7349 -2.7633 C.2 1 noname -0.0160 29 N4 -8.3654 -0.3224 5.2111 N.3 1 noname -0.0879 30 C22 -7.0253 0.6118 -5.1251 C.2 1 noname -0.0480 31 C23 -5.9629 2.4314 -3.9602 C.2 1 noname -0.0480 32 C24 -9.0859 0.3765 6.0529 C.2 1 noname -0.0597 33 C25 -6.4343 1.8698 -5.1411 C.2 1 noname -0.0546 34 N5 -9.3225 -0.0785 7.2202 N.2 1 noname 0.1626 35 N6 -9.5632 1.5428 5.6953 N.3 1 noname -0.0968 36 H1 -2.4773 -5.4145 3.8132 H 1 noname 0.2213 37 H2 -4.8205 -3.4015 1.7589 H 1 noname 0.0571 38 H3 -2.0857 -3.4752 0.8894 H 1 noname 0.1237 39 H4 -3.7101 -3.6581 4.3668 H 1 noname 0.0252 40 H5 -2.8628 -2.2665 3.6499 H 1 noname 0.0252 41 H6 -4.6394 -2.2665 3.7600 H 1 noname 0.0252 42 H7 -3.0632 -1.0783 2.2015 H 1 noname 0.0554 43 H8 -2.0503 -1.4738 -0.6509 H 1 noname 0.0290 44 H9 -2.1720 0.1599 0.2875 H 1 noname 0.0290 45 H10 -4.6589 -2.7461 -0.5066 H 1 noname 0.2196 46 H11 -0.5593 -0.5962 1.8128 H 1 noname 0.0316 47 H12 -0.4377 -2.2299 0.8744 H 1 noname 0.0316 48 H13 -6.9315 -1.4176 0.6763 H 1 noname 0.0641 49 H14 -6.6974 1.2405 1.8911 H 1 noname 0.0293 50 H15 -8.2621 0.4028 1.2474 H 1 noname 0.0293 51 H16 0.6337 -2.3731 -1.1591 H 1 noname 0.0625 52 H17 0.3568 1.3439 0.9760 H 1 noname 0.0625 53 H18 -5.6514 1.8319 0.3458 H 1 noname 0.2196 54 H19 -7.9661 -1.3393 2.7951 H 1 noname 0.0280 55 H20 -6.4014 -0.5016 3.4387 H 1 noname 0.0280 56 H21 2.3493 -1.3868 -2.6538 H 1 noname 0.0622 57 H22 2.0725 2.3302 -0.5187 H 1 noname 0.0622 58 H23 -7.6927 1.2910 4.2447 H 1 noname 0.0434 59 H24 -9.2574 0.4533 3.6010 H 1 noname 0.0434 60 H25 3.0687 0.9649 -2.3336 H 1 noname 0.0622 61 H26 -7.6083 -1.0711 -3.9155 H 1 noname 0.0645 62 H27 -5.7127 2.1753 -1.8372 H 1 noname 0.0645 63 H28 -7.9806 -1.2251 5.4503 H 1 noname 0.1346 64 H29 -7.3950 0.1715 -6.0511 H 1 noname 0.0623 65 H30 -5.4994 3.4179 -3.9729 H 1 noname 0.0623 66 H31 -6.3406 2.4160 -6.0798 H 1 noname 0.0622 67 H32 -8.5589 -0.2587 7.8563 H 1 noname 0.2878 68 H33 -10.2734 -0.2587 7.5088 H 1 noname 0.2878 69 H34 -8.9377 2.3237 5.5575 H 1 noname 0.1308 70 H35 -10.5567 1.6611 5.5575 H 1 noname 0.1308 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 7 5 1 7 7 8 1 8 7 9 1 9 8 10 1 10 8 11 2 11 9 12 1 12 13 11 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 2 17 14 18 1 18 15 19 1 19 15 20 2 20 16 21 1 21 17 22 1 22 18 23 2 23 20 24 1 24 21 25 1 25 22 26 2 26 23 26 1 27 24 27 2 28 24 28 1 29 25 29 1 30 27 30 1 31 28 31 2 32 29 32 1 33 30 33 2 34 31 33 1 35 32 34 2 36 32 35 1 37 3 36 1 38 4 37 1 39 5 38 1 40 6 39 1 41 6 40 1 42 6 41 1 43 7 42 1 44 9 43 1 45 9 44 1 46 10 45 1 47 12 46 1 48 12 47 1 49 13 48 1 50 16 49 1 51 16 50 1 52 17 51 1 53 18 52 1 54 19 53 1 55 21 54 1 56 21 55 1 57 22 56 1 58 23 57 1 59 25 58 1 60 25 59 1 61 26 60 1 62 27 61 1 63 28 62 1 64 29 63 1 65 30 64 1 66 31 65 1 67 33 66 1 68 34 67 1 69 34 68 1 70 35 69 1 71 35 70 1 @SUBSTRUCTURE 1 noname 1