@MOLECULE 174546 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 7.5486 6.3236 4.3456 O.2 1 noname -0.2977 2 C1 7.5672 5.1136 4.0325 C.2 1 noname 0.0369 3 N1 6.4231 4.4786 3.7438 N.3 1 noname -0.0783 4 C2 8.8355 4.3922 3.9814 C.3 1 noname 0.0095 5 C3 6.4440 3.1137 3.3906 C.3 1 noname 0.0278 6 C4 5.0823 2.6588 3.1252 C.2 1 noname -0.0383 7 C5 4.5801 2.7629 1.7898 C.2 1 noname -0.0441 8 C6 4.3189 2.1318 4.2134 C.2 1 noname -0.0441 9 C7 3.2471 2.3246 1.5389 C.2 1 noname -0.0311 10 C8 2.9913 1.6931 3.9424 C.2 1 noname -0.0311 11 C9 2.4347 1.7917 2.6082 C.2 1 noname -0.0290 12 C10 1.0913 1.4111 2.3070 C.2 1 noname 0.0303 13 N2 0.7570 0.9908 1.0334 N.2 1 noname -0.2032 14 C11 0.0504 1.5127 3.2890 C.2 1 noname -0.0091 15 C12 -0.5043 0.6729 0.6383 C.2 1 noname 0.0515 16 C13 -1.2551 1.1734 2.9418 C.2 1 noname -0.0133 17 N3 -0.8016 0.3335 -0.6546 N.2 1 noname -0.2299 18 C14 -1.5315 0.7464 1.6167 C.2 1 noname -0.0106 19 C15 -2.0780 0.0273 -1.0514 C.2 1 noname 0.0954 20 C16 -2.8199 0.4116 1.1715 C.2 1 noname 0.0567 21 N4 -3.0333 0.0689 -0.1065 N.2 1 noname -0.2366 22 N5 -2.5271 -0.2861 -2.3078 N.3 1 noname -0.0528 23 N6 -3.9171 0.5199 1.8884 N.3 1 noname -0.0852 24 C17 -2.0851 0.5054 -3.4425 C.3 1 noname 0.0380 25 C18 -3.5820 -1.2890 -2.4604 C.3 1 noname 0.0299 26 C19 -4.3766 -0.5794 2.6814 C.3 1 noname 0.0365 27 C20 -4.6714 1.7008 1.6301 C.3 1 noname 0.0284 28 C21 -3.2712 0.9160 -4.3758 C.3 1 noname 0.0625 29 C22 -1.0545 -0.2391 -4.3069 C.3 1 noname -0.0468 30 C23 -4.8255 -0.6670 -3.1634 C.3 1 noname 0.0600 31 C24 -5.9460 -0.6468 2.7285 C.3 1 noname 0.0625 32 C25 -3.8288 -0.4464 4.1037 C.3 1 noname -0.0469 33 C26 -6.0416 1.2405 1.0273 C.3 1 noname 0.0599 34 O2 -4.5984 0.6035 -3.8511 O.3 1 noname -0.3783 35 O3 -6.6494 0.0452 1.6381 O.3 1 noname -0.3783 36 H1 5.5681 5.0143 3.7910 H 1 noname 0.1313 37 H2 9.1823 4.1948 4.9958 H 1 noname 0.0324 38 H3 8.6954 3.4479 3.4552 H 1 noname 0.0324 39 H4 9.5755 4.9951 3.4552 H 1 noname 0.0324 40 H5 6.9967 3.0512 2.4531 H 1 noname 0.0483 41 H6 6.8006 2.5780 4.2703 H 1 noname 0.0483 42 H7 5.1961 3.1651 0.9856 H 1 noname 0.0626 43 H8 4.7360 2.0666 5.2183 H 1 noname 0.0626 44 H9 2.8481 2.3971 0.5271 H 1 noname 0.0629 45 H10 2.3990 1.2804 4.7591 H 1 noname 0.0629 46 H11 0.2527 1.8499 4.3055 H 1 noname 0.0645 47 H12 -2.0437 1.2407 3.6913 H 1 noname 0.0632 48 H13 -1.6317 1.3594 -2.9392 H 1 noname 0.0493 49 H14 -3.1691 -2.0458 -3.1274 H 1 noname 0.0459 50 H15 -3.8757 -1.5584 -1.4459 H 1 noname 0.0459 51 H16 -3.9568 -1.4493 2.1762 H 1 noname 0.0492 52 H17 -4.8506 2.1570 2.6037 H 1 noname 0.0459 53 H18 -4.1163 2.2460 0.8666 H 1 noname 0.0459 54 H19 -3.2588 2.0036 -4.4459 H 1 noname 0.0582 55 H20 -3.1894 0.3107 -5.2786 H 1 noname 0.0582 56 H21 -0.3425 -0.7534 -3.6614 H 1 noname 0.0247 57 H22 -1.5663 -0.9673 -4.9361 H 1 noname 0.0247 58 H23 -0.5240 0.4756 -4.9361 H 1 noname 0.0247 59 H24 -5.1101 -1.3538 -3.9604 H 1 noname 0.0580 60 H25 -5.5382 -0.4198 -2.3765 H 1 noname 0.0580 61 H26 -6.2191 -1.6938 2.5974 H 1 noname 0.0582 62 H27 -6.2561 -0.1109 3.6257 H 1 noname 0.0582 63 H28 -3.6666 -1.4385 4.5249 H 1 noname 0.0247 64 H29 -2.8843 0.0971 4.0800 H 1 noname 0.0247 65 H30 -4.5453 0.0971 4.7196 H 1 noname 0.0247 66 H31 -6.7558 2.0372 1.2351 H 1 noname 0.0580 67 H32 -5.8434 0.9410 -0.0019 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 3 36 1 41 4 37 1 42 4 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 14 46 1 51 16 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 @SUBSTRUCTURE 1 noname 1