@MOLECULE 174484 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.2225 3.4304 -0.8575 O.3 1 noname -0.3783 2 C1 4.1086 3.7409 0.0290 C.3 1 noname 0.0625 3 C2 4.8800 2.7730 -2.1164 C.3 1 noname 0.0600 4 C3 3.3029 2.4480 0.3778 C.3 1 noname 0.0380 5 C4 3.8104 1.6484 -1.9739 C.3 1 noname 0.0299 6 N1 3.6474 1.3588 -0.5639 N.3 1 noname -0.0528 7 C5 3.5322 2.2308 1.8909 C.3 1 noname -0.0468 8 C6 3.8915 0.0666 -0.2064 C.2 1 noname 0.0954 9 N2 5.0152 -0.5918 -0.6005 N.2 1 noname -0.2299 10 N3 3.0002 -0.5852 0.5796 N.2 1 noname -0.2366 11 C7 5.2679 -1.8487 -0.1824 C.2 1 noname 0.0515 12 C8 3.1733 -1.8495 1.0269 C.2 1 noname 0.0567 13 N4 6.4111 -2.4835 -0.5635 N.2 1 noname -0.2030 14 C9 4.3667 -2.5283 0.6959 C.2 1 noname -0.0105 15 N5 2.1621 -2.3296 1.8109 N.3 1 noname -0.0852 16 C10 6.7557 -3.7346 -0.1232 C.2 1 noname 0.0303 17 C11 4.6943 -3.8056 1.2031 C.2 1 noname -0.0133 18 C12 2.1928 -2.3286 3.2841 C.3 1 noname 0.0365 19 C13 0.9919 -2.7570 1.0802 C.3 1 noname 0.0284 20 C14 7.9798 -4.3419 -0.5764 C.2 1 noname -0.0272 21 C15 5.8953 -4.4024 0.8003 C.2 1 noname -0.0090 22 C16 0.7917 -2.0010 3.8915 C.3 1 noname 0.0625 23 C17 3.2145 -1.4277 4.0141 C.3 1 noname -0.0469 24 C18 -0.2528 -1.9799 1.6091 C.3 1 noname 0.0599 25 C19 9.1037 -3.5130 -0.8605 C.2 1 noname -0.0251 26 C20 8.1361 -5.7672 -0.7619 C.2 1 noname -0.0332 27 O2 -0.1460 -1.4071 2.9492 O.3 1 noname -0.3783 28 C21 10.3100 -4.0957 -1.3294 C.2 1 noname -0.0398 29 C22 9.3364 -6.3807 -1.2000 C.2 1 noname -0.0505 30 C23 10.4272 -5.5082 -1.4856 C.2 1 noname -0.0428 31 C24 11.3933 -3.1875 -1.7139 C.3 1 noname 0.0235 32 N6 11.3779 -2.9092 -3.1625 N.3 1 noname -0.2963 33 C25 12.5237 -2.0577 -3.4609 C.3 1 noname 0.0247 34 C26 10.2725 -2.0302 -3.6171 C.3 1 noname 0.0012 35 C27 12.2017 -1.6499 -4.9132 C.3 1 noname 0.0680 36 C28 10.6811 -1.5259 -4.9901 C.3 1 noname -0.0129 37 O3 12.7941 -0.3902 -5.1936 O.3 1 noname -0.3916 38 H1 4.5668 4.1049 0.9486 H 1 noname 0.0582 39 H2 3.4550 4.3936 -0.5497 H 1 noname 0.0582 40 H3 4.4356 3.5609 -2.7246 H 1 noname 0.0580 41 H4 5.8057 2.2944 -2.4360 H 1 noname 0.0580 42 H5 2.2269 2.4586 0.2041 H 1 noname 0.0493 43 H6 2.8517 2.0440 -2.3090 H 1 noname 0.0459 44 H7 4.2103 0.7378 -2.4201 H 1 noname 0.0459 45 H8 3.5644 1.1623 2.1038 H 1 noname 0.0247 46 H9 4.4768 2.6885 2.1847 H 1 noname 0.0247 47 H10 2.7169 2.6885 2.4513 H 1 noname 0.0247 48 H11 4.0300 -4.3231 1.8952 H 1 noname 0.0632 49 H12 2.5363 -3.3568 3.3978 H 1 noname 0.0492 50 H13 1.1667 -2.4555 0.0474 H 1 noname 0.0459 51 H14 0.8636 -3.8112 1.3258 H 1 noname 0.0459 52 H15 6.1588 -5.3804 1.2031 H 1 noname 0.0645 53 H16 0.3328 -2.9503 4.1676 H 1 noname 0.0582 54 H17 0.9426 -1.2288 4.6458 H 1 noname 0.0582 55 H18 3.0906 -1.5370 5.0915 H 1 noname 0.0247 56 H19 4.2254 -1.7230 3.7328 H 1 noname 0.0247 57 H20 3.0482 -0.3879 3.7328 H 1 noname 0.0247 58 H21 -0.3742 -1.1110 0.9623 H 1 noname 0.0580 59 H22 -1.0583 -2.7087 1.6997 H 1 noname 0.0580 60 H23 9.0406 -2.4340 -0.7194 H 1 noname 0.0633 61 H24 7.2909 -6.4244 -0.5575 H 1 noname 0.0629 62 H25 9.4161 -7.4621 -1.3109 H 1 noname 0.0622 63 H26 11.3710 -5.9302 -1.8308 H 1 noname 0.0626 64 H27 11.1878 -2.2403 -1.2152 H 1 noname 0.0481 65 H28 12.3228 -3.7195 -1.5114 H 1 noname 0.0481 66 H29 12.4647 -1.1804 -2.8167 H 1 noname 0.0457 67 H30 13.4165 -2.6829 -3.4496 H 1 noname 0.0457 68 H31 9.3908 -2.6592 -3.7397 H 1 noname 0.0431 69 H32 10.2424 -1.1754 -2.9413 H 1 noname 0.0431 70 H33 12.6180 -2.3201 -5.6653 H 1 noname 0.0614 71 H34 10.3130 -2.2280 -5.7382 H 1 noname 0.0306 72 H35 10.4220 -0.4695 -5.0599 H 1 noname 0.0306 73 H36 13.0036 0.0554 -4.3694 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 31 32 1 37 32 33 1 38 32 34 1 39 35 33 1 40 34 36 1 41 35 37 1 42 35 36 1 43 2 38 1 44 2 39 1 45 3 40 1 46 3 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 7 45 1 51 7 46 1 52 7 47 1 53 17 48 1 54 18 49 1 55 19 50 1 56 19 51 1 57 21 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 26 61 1 67 29 62 1 68 30 63 1 69 31 64 1 70 31 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 37 73 1 @SUBSTRUCTURE 1 noname 1