@MOLECULE 174476 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 5.1281 3.3428 -1.1537 O.3 1 noname -0.3783 2 C1 4.0742 3.6940 -0.2083 C.3 1 noname 0.0625 3 C2 4.7504 2.5629 -2.3419 C.3 1 noname 0.0600 4 C3 3.2946 2.4221 0.2530 C.3 1 noname 0.0380 5 C4 3.6160 1.5208 -2.0900 C.3 1 noname 0.0299 6 N1 3.5683 1.2872 -0.6644 N.3 1 noname -0.0528 7 C5 3.6272 2.2717 1.7569 C.3 1 noname -0.0468 8 C6 3.8278 0.0063 -0.2686 C.2 1 noname 0.0954 9 N2 4.9069 -0.6951 -0.7347 N.2 1 noname -0.2299 10 N3 3.0167 -0.5753 0.6419 N.2 1 noname -0.2366 11 C7 5.2200 -1.9211 -0.2534 C.2 1 noname 0.0515 12 C8 3.2287 -1.8072 1.1516 C.2 1 noname 0.0567 13 N4 6.3480 -2.5738 -0.7002 N.2 1 noname -0.2030 14 C9 4.3893 -2.5304 0.7444 C.2 1 noname -0.0105 15 N5 2.2215 -2.2726 1.9801 N.3 1 noname -0.0852 16 C10 6.7280 -3.8060 -0.2357 C.2 1 noname 0.0303 17 C11 4.7728 -3.8117 1.2255 C.2 1 noname -0.0133 18 C12 2.3111 -2.2379 3.4418 C.3 1 noname 0.0365 19 C13 0.9826 -2.7122 1.3465 C.3 1 noname 0.0284 20 C14 7.8781 -4.4121 -0.7276 C.2 1 noname -0.0272 21 C15 5.9443 -4.4605 0.7483 C.2 1 noname -0.0090 22 C16 0.9830 -1.8047 4.1337 C.3 1 noname 0.0625 23 C17 3.4372 -1.2909 3.8614 C.3 1 noname -0.0469 24 C18 -0.2094 -1.8479 1.8410 C.3 1 noname 0.0599 25 C19 8.9432 -3.6321 -1.1624 C.2 1 noname -0.0252 26 C20 7.9630 -5.7984 -0.7846 C.2 1 noname -0.0332 27 O2 -0.0545 -1.3325 3.2161 O.3 1 noname -0.3783 28 C21 10.0933 -4.2382 -1.6543 C.2 1 noname -0.0398 29 C22 9.1131 -6.4045 -1.2765 C.2 1 noname -0.0505 30 C23 10.1783 -5.6245 -1.7113 C.2 1 noname -0.0428 31 C24 11.2121 -3.4189 -2.1110 C.3 1 noname 0.0209 32 N6 11.0523 -3.1258 -3.5344 N.3 1 noname -0.3099 33 C25 12.1726 -2.3053 -3.9918 C.3 1 noname 0.0072 34 C26 12.0054 -1.9986 -5.4813 C.3 1 noname -0.0363 35 C27 11.6539 -0.9367 -4.4374 C.3 1 noname -0.0363 36 H1 4.5923 4.0982 0.6614 H 1 noname 0.0582 37 H2 3.3820 4.3209 -0.7704 H 1 noname 0.0582 38 H3 4.3537 3.3004 -3.0397 H 1 noname 0.0580 39 H4 5.6476 1.9989 -2.5967 H 1 noname 0.0580 40 H5 2.2090 2.4328 0.1548 H 1 noname 0.0493 41 H6 2.6615 1.9769 -2.3528 H 1 noname 0.0459 42 H7 3.9095 0.5729 -2.5411 H 1 noname 0.0459 43 H8 3.6837 1.2136 2.0124 H 1 noname 0.0247 44 H9 4.5850 2.7478 1.9665 H 1 noname 0.0247 45 H10 2.8471 2.7478 2.3509 H 1 noname 0.0247 46 H11 4.1560 -4.3067 1.9757 H 1 noname 0.0632 47 H12 2.5348 -3.2703 3.7104 H 1 noname 0.0492 48 H13 1.1143 -2.5170 0.2822 H 1 noname 0.0459 49 H14 0.8212 -3.7313 1.6978 H 1 noname 0.0459 50 H15 6.2356 -5.4395 1.1289 H 1 noname 0.0645 51 H16 0.5568 -2.6987 4.5889 H 1 noname 0.0582 52 H17 1.2156 -0.9369 4.7507 H 1 noname 0.0582 53 H18 3.4889 -1.2474 4.9493 H 1 noname 0.0247 54 H19 4.3853 -1.6565 3.4669 H 1 noname 0.0247 55 H20 3.2397 -0.2942 3.4669 H 1 noname 0.0247 56 H21 -0.2339 -0.9581 1.2119 H 1 noname 0.0580 57 H22 -1.0765 -2.5067 1.8872 H 1 noname 0.0580 58 H23 8.8766 -2.5450 -1.1177 H 1 noname 0.0633 59 H24 7.1278 -6.4101 -0.4436 H 1 noname 0.0629 60 H25 9.1797 -7.4916 -1.3212 H 1 noname 0.0622 61 H26 11.0801 -6.0998 -2.0971 H 1 noname 0.0626 62 H27 11.1409 -2.4677 -1.5835 H 1 noname 0.0478 63 H28 12.1094 -4.0301 -2.0140 H 1 noname 0.0478 64 H29 10.2865 -3.4413 -4.1124 H 1 noname 0.1228 65 H30 12.9648 -2.6802 -3.3436 H 1 noname 0.0464 66 H31 12.9290 -1.8288 -6.0348 H 1 noname 0.0283 67 H32 11.1577 -2.4789 -5.9699 H 1 noname 0.0283 68 H33 10.5893 -0.7619 -4.2819 H 1 noname 0.0283 69 H34 12.3606 -0.1117 -4.3469 H 1 noname 0.0283 @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 33 34 1 39 33 35 1 40 34 35 1 41 2 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 7 43 1 49 7 44 1 50 7 45 1 51 17 46 1 52 18 47 1 53 19 48 1 54 19 49 1 55 21 50 1 56 22 51 1 57 22 52 1 58 23 53 1 59 23 54 1 60 23 55 1 61 24 56 1 62 24 57 1 63 25 58 1 64 26 59 1 65 29 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 33 65 1 71 34 66 1 72 34 67 1 73 35 68 1 74 35 69 1 @SUBSTRUCTURE 1 noname 1