@MOLECULE 86310057 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5797 -0.7376 -1.9621 O.2 1 noname -0.2945 2 N1 4.3921 -2.0538 -0.3020 N.3 1 noname -0.3017 3 N2 1.5495 -1.0061 -2.3702 N.3 1 noname -0.0308 4 C1 3.3237 -1.0932 -0.6645 C.3 1 noname 0.0254 5 C2 3.7845 0.3661 -0.9314 C.3 1 noname -0.0359 6 C3 5.1354 0.6784 -0.2678 C.3 1 noname -0.0505 7 C4 2.5576 -1.8010 -1.8072 C.3 1 noname -0.0450 8 C5 5.7580 -1.8135 -0.8551 C.3 1 noname -0.0017 9 C6 6.2417 -0.3512 -0.6187 C.3 1 noname -0.0403 10 C7 4.4693 -2.1705 1.1533 C.3 1 noname -0.0130 11 C8 1.6992 -0.0743 -3.3520 C.2 1 noname -0.0738 12 C9 0.2989 -1.0133 -1.8976 C.2 1 noname -0.0596 13 C10 0.4547 0.5910 -3.4604 C.2 1 noname -0.0142 14 C11 -0.4139 -0.0247 -2.5629 C.2 1 noname 0.0024 15 C12 2.8234 0.3074 -4.1513 C.2 1 noname -0.0416 16 C13 0.2659 1.6813 -4.3682 C.2 1 noname -0.0344 17 C14 -1.8427 0.2100 -2.3105 C.2 1 noname 0.0724 18 C15 2.6407 1.3910 -5.0604 C.2 1 noname -0.0508 19 C16 1.3895 2.0643 -5.1645 C.2 1 noname -0.0532 20 C17 -2.3743 1.4857 -2.4592 C.2 1 noname -0.0037 21 C18 -3.7255 1.7077 -2.2205 C.2 1 noname -0.0074 22 C19 -1.5547 2.5394 -2.8466 C.2 1 noname -0.0142 23 C20 -4.2572 2.9833 -2.3692 C.2 1 noname -0.0292 24 C21 -4.5451 0.6540 -1.8331 C.2 1 noname -0.0379 25 C22 -2.0864 3.8151 -2.9953 C.2 1 noname -0.0426 26 C23 -3.4376 4.0370 -2.7566 C.2 1 noname -0.0287 27 C24 -5.6084 3.2053 -2.1304 C.2 1 noname -0.0461 28 C25 -5.8964 0.8759 -1.5943 C.2 1 noname -0.0556 29 C26 -6.4280 2.1516 -1.7430 C.2 1 noname -0.0567 30 H1 2.6381 -0.9988 0.1645 H 1 noname 0.0483 31 H2 3.0291 1.0592 -0.5612 H 1 noname 0.0283 32 H3 3.9323 0.4588 -2.0073 H 1 noname 0.0283 33 H4 5.0079 0.7203 0.8139 H 1 noname 0.0267 34 H5 5.4611 1.6817 -0.5428 H 1 noname 0.0267 35 H6 2.1231 -2.7282 -1.4335 H 1 noname 0.0488 36 H7 3.3030 -1.9557 -2.5872 H 1 noname 0.0488 37 H8 5.7603 -2.0286 -1.9236 H 1 noname 0.0430 38 H9 6.4747 -2.4947 -0.3965 H 1 noname 0.0430 39 H10 6.7956 -0.0061 -1.4917 H 1 noname 0.0279 40 H11 6.9296 -0.3426 0.2268 H 1 noname 0.0279 41 H12 5.2553 -2.8771 1.4200 H 1 noname 0.0394 42 H13 3.5144 -2.5260 1.5405 H 1 noname 0.0394 43 H14 4.6958 -1.1954 1.5845 H 1 noname 0.0394 44 H15 -0.0668 -1.6348 -1.1763 H 1 noname 0.0799 45 H16 3.7185 -0.1757 -4.0740 H 1 noname 0.0642 46 H17 -0.6299 2.1633 -4.4435 H 1 noname 0.0629 47 H18 3.4201 1.6894 -5.6467 H 1 noname 0.0623 48 H19 1.2932 2.8376 -5.8227 H 1 noname 0.0622 49 H20 -0.5632 2.3765 -3.0218 H 1 noname 0.0630 50 H21 -4.1550 -0.2821 -1.7239 H 1 noname 0.0629 51 H22 -1.4849 4.5883 -3.2796 H 1 noname 0.0623 52 H23 -3.8277 4.9731 -2.8657 H 1 noname 0.0629 53 H24 -5.9986 4.1414 -2.2396 H 1 noname 0.0629 54 H25 -6.4978 0.1027 -1.3100 H 1 noname 0.0622 55 H26 -7.4196 2.3145 -1.5678 H 1 noname 0.0622 @BOND 1 1 17 2 2 2 4 1 3 2 8 1 4 2 10 1 5 3 7 1 6 3 11 1 7 3 12 1 8 4 5 1 9 4 7 1 10 4 30 1 11 5 6 1 12 5 31 1 13 5 32 1 14 6 9 1 15 6 33 1 16 6 34 1 17 7 35 1 18 7 36 1 19 8 9 1 20 8 37 1 21 8 38 1 22 9 39 1 23 9 40 1 24 10 41 1 25 10 42 1 26 10 43 1 27 11 13 1 28 11 15 2 29 12 14 2 30 12 44 1 31 13 14 1 32 13 16 2 33 14 17 1 34 15 18 1 35 15 45 1 36 16 19 1 37 16 46 1 38 17 20 1 39 18 19 2 40 18 47 1 41 19 48 1 42 20 21 1 43 20 22 2 44 21 23 1 45 21 24 2 46 22 25 1 47 22 49 1 48 23 26 1 49 23 27 2 50 24 28 1 51 24 50 1 52 25 26 2 53 25 51 1 54 26 52 1 55 27 29 1 56 27 53 1 57 28 29 2 58 28 54 1 59 29 55 1 @SUBSTRUCTURE 1 noname 1