@MOLECULE 115915 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.8064 -0.5952 6.0854 O.2 1 noname -0.2922 2 C1 2.4777 0.2541 5.2290 C.2 1 noname 0.0266 3 N1 3.2180 1.5554 5.1641 N.3 1 noname -0.0656 4 C2 1.3696 -0.0451 4.3035 C.2 1 noname 0.0246 5 C3 3.5298 2.0460 6.5403 C.3 1 noname 0.0076 6 C4 2.7721 2.6548 4.2402 C.3 1 noname 0.0076 7 C5 1.7072 -0.8752 3.1978 C.2 1 noname 0.0465 8 C6 0.0525 0.4723 4.5321 C.2 1 noname -0.0019 9 C7 2.2851 2.6893 7.2296 C.3 1 noname -0.0241 10 C8 1.5456 3.4643 4.7674 C.3 1 noname -0.0241 11 O2 2.9564 -1.3662 3.0526 O.3 1 noname -0.2683 12 C9 0.6916 -1.1710 2.2534 C.2 1 noname 0.0106 13 C10 -0.9551 0.1674 3.5683 C.2 1 noname -0.0298 14 C11 1.6086 3.7471 6.3034 C.3 1 noname 0.0115 15 C12 3.7377 -0.4554 2.2934 C.3 1 noname 0.0423 16 C13 -0.6371 -0.6584 2.4132 C.2 1 noname -0.0055 17 N2 0.2656 4.0421 6.8002 N.3 1 noname -0.3062 18 C14 -1.6335 -0.9477 1.4006 C.2 1 noname 0.0476 19 C15 0.3543 4.5709 8.1603 C.3 1 noname -0.0133 20 C16 -0.5322 2.8170 6.8047 C.3 1 noname -0.0133 21 N3 -2.5983 0.0193 1.2563 N.2 1 noname -0.2225 22 C17 -1.6933 -2.1149 0.5511 C.2 1 noname 0.0404 23 C18 -3.6345 -0.0544 0.3707 C.2 1 noname 0.0454 24 C19 -0.8764 -3.1576 0.5073 C.1 1 noname -0.0101 25 C20 -2.7712 -2.1699 -0.3492 C.2 1 noname 0.0369 26 N4 -3.6910 -1.1685 -0.4146 N.2 1 noname -0.2312 27 C21 -0.1548 -4.1223 0.4361 C.1 1 noname -0.0269 28 C22 -2.9072 -3.3245 -1.2323 C.3 1 noname 0.0467 29 C23 0.6500 -5.1803 0.3714 C.2 1 noname -0.0258 30 C24 -4.2434 -4.0190 -0.9618 C.3 1 noname -0.0597 31 C25 1.8843 -5.1844 1.0930 C.2 1 noname 0.0129 32 C26 0.3070 -6.3336 -0.4110 C.2 1 noname -0.0243 33 N5 2.6808 -6.3088 0.9930 N.2 1 noname -0.2633 34 C27 1.1451 -7.4837 -0.4995 C.2 1 noname -0.0315 35 C28 2.3578 -7.4225 0.2422 C.2 1 noname 0.0173 36 N6 3.2013 -8.4632 0.2118 N.3 1 noname -0.1209 37 H1 3.7876 1.1555 7.1136 H 1 noname 0.0436 38 H2 4.2653 2.8391 6.4052 H 1 noname 0.0436 39 H3 3.6100 3.3509 4.2016 H 1 noname 0.0436 40 H4 2.4427 2.1477 3.3333 H 1 noname 0.0436 41 H5 -0.1753 1.0775 5.4095 H 1 noname 0.0631 42 H6 1.5584 1.8879 7.3628 H 1 noname 0.0296 43 H7 2.6602 3.2343 8.0959 H 1 noname 0.0296 44 H8 1.5975 4.4381 4.2803 H 1 noname 0.0296 45 H9 0.6764 2.8244 4.6151 H 1 noname 0.0296 46 H10 0.9346 -1.7986 1.3960 H 1 noname 0.0657 47 H11 -1.9605 0.5625 3.7135 H 1 noname 0.0629 48 H12 2.2299 4.6376 6.3998 H 1 noname 0.0467 49 H13 4.2953 0.1947 2.9676 H 1 noname 0.0535 50 H14 4.4342 -1.0103 1.6649 H 1 noname 0.0535 51 H15 3.0832 0.1486 1.6649 H 1 noname 0.0535 52 H16 0.4005 3.7442 8.8692 H 1 noname 0.0394 53 H17 1.2524 5.1813 8.2550 H 1 noname 0.0394 54 H18 -0.5238 5.1813 8.3708 H 1 noname 0.0394 55 H19 -0.7288 2.5152 7.8334 H 1 noname 0.0394 56 H20 -1.4772 2.9969 6.2920 H 1 noname 0.0394 57 H21 0.0144 2.0255 6.2920 H 1 noname 0.0394 58 H22 -4.3800 0.7372 0.2944 H 1 noname 0.1061 59 H23 -2.9434 -2.9243 -2.2456 H 1 noname 0.0329 60 H24 -2.1136 -4.0151 -0.9471 H 1 noname 0.0329 61 H25 -4.3995 -4.1001 0.1139 H 1 noname 0.0234 62 H26 -5.0518 -3.4361 -1.4033 H 1 noname 0.0234 63 H27 -4.2309 -5.0155 -1.4033 H 1 noname 0.0234 64 H28 2.2119 -4.3461 1.7078 H 1 noname 0.0853 65 H29 -0.6329 -6.3363 -0.9630 H 1 noname 0.0637 66 H30 0.8758 -8.3550 -1.0966 H 1 noname 0.0656 67 H31 2.8396 -9.4062 0.2004 H 1 noname 0.1257 68 H32 4.1987 -8.3048 0.2004 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 21 23 1 25 22 24 1 26 22 25 2 27 23 26 2 28 24 27 3 29 25 28 1 30 25 26 1 31 27 29 1 32 28 30 1 33 29 31 2 34 29 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 12 46 1 50 13 47 1 51 14 48 1 52 15 49 1 53 15 50 1 54 15 51 1 55 19 52 1 56 19 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 20 57 1 61 23 58 1 62 28 59 1 63 28 60 1 64 30 61 1 65 30 62 1 66 30 63 1 67 31 64 1 68 32 65 1 69 34 66 1 70 36 67 1 71 36 68 1 @SUBSTRUCTURE 1 noname 1