@MOLECULE 174593 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.0603 3.4023 -1.0422 O.3 1 noname -0.3783 2 C1 3.9948 3.7306 -0.1056 C.3 1 noname 0.0625 3 C2 4.6728 2.6814 -2.2542 C.3 1 noname 0.0600 4 C3 3.2195 2.4440 0.3254 C.3 1 noname 0.0380 5 C4 3.5901 1.5828 -2.0270 C.3 1 noname 0.0299 6 N1 3.5141 1.3300 -0.6035 N.3 1 noname -0.0528 7 C5 3.5354 2.2720 1.8299 C.3 1 noname -0.0468 8 C6 3.7894 0.0472 -0.2217 C.2 1 noname 0.0954 9 N2 4.8836 -0.6235 -0.6757 N.2 1 noname -0.2299 10 N3 2.9615 -0.5856 0.6409 N.2 1 noname -0.2365 11 C7 5.1826 -1.8565 -0.2235 C.2 1 noname 0.0518 12 C8 3.1553 -1.8358 1.0991 C.2 1 noname 0.0569 13 N4 6.3063 -2.4913 -0.6644 N.2 1 noname -0.2017 14 C9 4.3403 -2.5161 0.7226 C.2 1 noname -0.0095 15 N5 2.1863 -2.2958 1.9477 N.3 1 noname -0.0852 16 C10 6.7014 -3.7358 -0.2155 C.2 1 noname 0.0307 17 C11 4.7009 -3.7763 1.2431 C.2 1 noname -0.0130 18 C12 2.2867 -2.2571 3.4156 C.3 1 noname 0.0365 19 C13 0.9712 -2.7391 1.3005 C.3 1 noname 0.0284 20 C14 7.9057 -4.3449 -0.7347 C.2 1 noname -0.0149 21 C15 5.8826 -4.3850 0.7817 C.2 1 noname -0.0078 22 C16 0.9213 -1.8955 4.0956 C.3 1 noname 0.0625 23 C17 3.3584 -1.3229 4.0217 C.3 1 noname -0.0469 24 C18 -0.2371 -1.9287 1.8531 C.3 1 noname 0.0599 25 C19 8.9787 -3.4895 -1.1460 C.2 1 noname -0.0112 26 C20 8.0024 -5.7801 -0.8295 C.2 1 noname -0.0351 27 O2 -0.0955 -1.3643 3.1943 O.3 1 noname -0.3783 28 C21 10.1657 -4.0864 -1.6488 C.2 1 noname 0.0307 29 C22 9.1979 -6.3587 -1.3236 C.2 1 noname -0.0004 30 N6 10.1787 -5.4632 -1.6912 N.2 1 noname -0.2598 31 N7 11.2106 -3.3537 -2.0575 N.3 1 noname -0.1106 32 C23 11.4716 -3.6243 -3.4164 C.3 1 noname -0.0101 33 H1 4.5001 4.1249 0.7761 H 1 noname 0.0582 34 H2 3.3052 4.3617 -0.6663 H 1 noname 0.0582 35 H3 4.2246 3.4424 -2.8930 H 1 noname 0.0580 36 H4 5.5824 2.1709 -2.5707 H 1 noname 0.0580 37 H5 2.1354 2.4436 0.2122 H 1 noname 0.0493 38 H6 2.6205 1.9922 -2.3104 H 1 noname 0.0459 39 H7 3.9425 0.6548 -2.4772 H 1 noname 0.0459 40 H8 3.5861 1.2103 2.0714 H 1 noname 0.0247 41 H9 4.4923 2.7422 2.0564 H 1 noname 0.0247 42 H10 2.7503 2.7422 2.4221 H 1 noname 0.0247 43 H11 4.0779 -4.2709 1.9884 H 1 noname 0.0632 44 H12 2.6098 -3.2874 3.5646 H 1 noname 0.0492 45 H13 1.0934 -2.4863 0.2473 H 1 noname 0.0459 46 H14 0.8446 -3.7795 1.6001 H 1 noname 0.0459 47 H15 6.1622 -5.3542 1.1945 H 1 noname 0.0645 48 H16 0.4916 -2.8278 4.4620 H 1 noname 0.0582 49 H17 1.1177 -1.0767 4.7878 H 1 noname 0.0582 50 H18 3.3065 -1.3681 5.1095 H 1 noname 0.0247 51 H19 4.3470 -1.6416 3.6915 H 1 noname 0.0247 52 H20 3.1773 -0.3000 3.6915 H 1 noname 0.0247 53 H21 -0.3416 -1.0541 1.2111 H 1 noname 0.0580 54 H22 -1.0623 -2.6339 1.9520 H 1 noname 0.0580 55 H23 8.8935 -2.4050 -1.0777 H 1 noname 0.0663 56 H24 7.1760 -6.4244 -0.5293 H 1 noname 0.0645 57 H25 9.3545 -7.4334 -1.4157 H 1 noname 0.0840 58 H26 11.7089 -2.7159 -1.4533 H 1 noname 0.1292 59 H27 11.5016 -4.7026 -3.5729 H 1 noname 0.0396 60 H28 10.6834 -3.1897 -4.0313 H 1 noname 0.0396 61 H29 12.4314 -3.1897 -3.6956 H 1 noname 0.0396 @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 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 29 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1