@MOLECULE 178324 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0299 -1.5174 2.3916 O.2 1 noname -0.2885 2 C1 -1.2694 -0.9167 1.3219 C.2 1 noname 0.0377 3 N1 -2.4615 -1.1290 0.4843 N.3 1 noname -0.0624 4 C2 -0.3953 0.1117 0.7131 C.2 1 noname 0.0414 5 C3 -2.2985 -2.2330 -0.4831 C.3 1 noname 0.0134 6 C4 -3.6370 -0.3582 0.5944 C.3 1 noname 0.0033 7 C5 0.6186 -0.3558 -0.1625 C.2 1 noname 0.1071 8 C6 -0.5560 1.5278 0.9352 C.2 1 noname 0.0736 9 C7 -1.5528 -1.8250 -1.7740 C.3 1 noname 0.0019 10 C8 -4.5806 -1.0090 1.6078 C.3 1 noname -0.0519 11 O2 0.7294 -1.6758 -0.5383 O.3 1 noname -0.2301 12 N2 1.5031 0.5223 -0.7025 N.2 1 noname -0.2076 13 N3 0.3707 2.2852 0.2970 N.2 1 noname -0.2362 14 C9 -1.5251 2.3067 1.7207 C.2 1 noname -0.0278 15 C10 -0.0075 -1.9946 -1.7448 C.3 1 noname 0.0615 16 C11 -2.1284 -2.5988 -2.9617 C.3 1 noname -0.0564 17 C12 -1.7968 -0.3227 -1.9302 C.3 1 noname -0.0564 18 C13 1.3889 1.8589 -0.4696 C.2 1 noname 0.1038 19 C14 -1.4335 3.7494 1.8311 C.2 1 noname -0.0201 20 C15 -2.6023 1.6471 2.4171 C.2 1 noname -0.0201 21 N4 2.2422 2.7992 -0.9612 N.3 1 noname -0.0527 22 C16 -2.3778 4.5063 2.6208 C.2 1 noname -0.0253 23 C17 -3.5524 2.3583 3.2065 C.2 1 noname -0.0253 24 C18 2.5561 2.8724 -2.3694 C.3 1 noname 0.0322 25 C19 2.7267 3.8195 -0.0662 C.3 1 noname 0.0322 26 C20 -3.4049 3.7791 3.2852 C.2 1 noname -0.0065 27 C21 2.5529 4.3493 -2.9233 C.3 1 noname 0.0684 28 C22 2.1429 5.1901 -0.5435 C.3 1 noname 0.0684 29 N5 -4.2848 4.4649 4.0274 N.3 1 noname -0.1350 30 O3 2.1180 5.3969 -1.9940 O.3 1 noname -0.3727 31 C23 3.9413 4.6934 -3.4663 C.3 1 noname -0.0374 32 C24 2.9140 6.3321 0.1214 C.3 1 noname -0.0374 33 C25 -5.5381 4.0123 4.1695 C.2 1 noname 0.0382 34 O4 -6.3589 4.6520 4.8619 O.2 1 noname -0.2747 35 N6 -5.9113 2.8739 3.5693 N.3 1 noname -0.0587 36 C26 -7.2300 2.3976 3.7188 C.3 1 noname 0.0011 37 C27 -7.3921 1.0916 2.9385 C.3 1 noname -0.0521 38 H1 -1.6685 -2.9627 0.0257 H 1 noname 0.0442 39 H2 -3.3130 -2.5008 -0.7784 H 1 noname 0.0442 40 H3 -3.3156 0.6022 0.9975 H 1 noname 0.0432 41 H4 -4.1071 -0.4071 -0.3878 H 1 noname 0.0432 42 H5 -4.2444 -0.7771 2.6184 H 1 noname 0.0243 43 H6 -5.5902 -0.6241 1.4635 H 1 noname 0.0243 44 H7 -4.5796 -2.0894 1.4635 H 1 noname 0.0243 45 H8 0.1811 -3.0606 -1.8718 H 1 noname 0.0578 46 H9 0.3876 -1.2813 -2.4681 H 1 noname 0.0578 47 H10 -2.0385 -3.6691 -2.7761 H 1 noname 0.0237 48 H11 -3.1793 -2.3392 -3.0895 H 1 noname 0.0237 49 H12 -1.5776 -2.3392 -3.8658 H 1 noname 0.0237 50 H13 -1.8716 0.1376 -0.9451 H 1 noname 0.0237 51 H14 -0.9679 0.1249 -2.4785 H 1 noname 0.0237 52 H15 -2.7248 -0.1605 -2.4785 H 1 noname 0.0237 53 H16 -0.6361 4.2774 1.3081 H 1 noname 0.0630 54 H17 -2.7028 0.5642 2.3438 H 1 noname 0.0630 55 H18 -2.3174 5.5907 2.7124 H 1 noname 0.0639 56 H19 -4.3566 1.8385 3.7272 H 1 noname 0.0639 57 H20 3.5766 2.4955 -2.4389 H 1 noname 0.0462 58 H21 1.7423 2.3349 -2.8562 H 1 noname 0.0462 59 H22 2.3014 3.5838 0.9093 H 1 noname 0.0462 60 H23 3.8084 3.8399 -0.1986 H 1 noname 0.0462 61 H24 1.7771 4.4184 -3.6859 H 1 noname 0.0613 62 H25 1.0812 5.2074 -0.2973 H 1 noname 0.0613 63 H26 -4.0035 5.3230 4.4798 H 1 noname 0.1384 64 H27 4.6250 4.8628 -2.6344 H 1 noname 0.0257 65 H28 4.3081 3.8674 -4.0756 H 1 noname 0.0257 66 H29 3.8800 5.5951 -4.0756 H 1 noname 0.0257 67 H30 2.8472 6.2332 1.2048 H 1 noname 0.0257 68 H31 3.9596 6.2904 -0.1835 H 1 noname 0.0257 69 H32 2.4844 7.2864 -0.1835 H 1 noname 0.0257 70 H33 -5.2176 2.3880 3.0191 H 1 noname 0.1323 71 H34 -7.3377 2.1748 4.7803 H 1 noname 0.0430 72 H35 -7.8638 3.1524 3.2533 H 1 noname 0.0430 73 H36 -7.4951 0.2613 3.6372 H 1 noname 0.0243 74 H37 -8.2815 1.1511 2.3112 H 1 noname 0.0243 75 H38 -6.5151 0.9319 2.3112 H 1 noname 0.0243 @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 8 14 1 14 9 15 1 15 9 16 1 16 9 17 1 17 11 15 1 18 12 18 2 19 13 18 1 20 14 19 2 21 14 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 22 26 2 28 23 26 1 29 27 24 1 30 28 25 1 31 26 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 28 30 1 36 29 33 1 37 33 34 2 38 33 35 1 39 35 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 10 42 1 46 10 43 1 47 10 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 17 52 1 56 19 53 1 57 20 54 1 58 22 55 1 59 23 56 1 60 24 57 1 61 24 58 1 62 25 59 1 63 25 60 1 64 27 61 1 65 28 62 1 66 29 63 1 67 31 64 1 68 31 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 32 69 1 73 35 70 1 74 36 71 1 75 36 72 1 76 37 73 1 77 37 74 1 78 37 75 1 @SUBSTRUCTURE 1 noname 1