@MOLECULE 73425537 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 6.4465 -2.0127 -2.0504 O.3 1 noname -0.3751 2 N1 -3.5366 -4.0865 -3.4055 N.3 1 noname -0.0904 3 N2 0.5107 -3.0629 -1.4704 N.3 1 noname 0.0224 4 N3 -1.4922 -4.0563 -1.2387 N.2 1 noname -0.2283 5 N4 -1.9492 -2.8784 -4.6727 N.2 1 noname -0.2747 6 N5 0.1736 -2.2788 -3.8117 N.2 1 noname -0.2628 7 N6 -0.4255 -1.6738 -6.0051 N.3 1 noname -0.0796 8 C1 -4.5428 -3.1165 -3.5919 C.3 1 noname 0.0129 9 C2 -5.9173 -3.7759 -3.4619 C.3 1 noname -0.0359 10 C3 -5.3468 -2.9608 -2.2995 C.3 1 noname -0.0359 11 C4 1.8570 -2.6901 -1.0465 C.3 1 noname 0.0489 12 C5 4.1369 -2.0350 -1.3642 C.3 1 noname 0.0024 13 C6 2.7157 -1.6569 -1.8118 C.3 1 noname -0.0219 14 C7 2.7594 -3.8212 -1.0625 C.2 1 noname -0.0722 15 C8 4.0164 -3.4567 -1.2913 C.2 1 noname -0.0763 16 C9 5.1337 -1.6634 -2.4639 C.3 1 noname 0.0537 17 C10 -2.3328 -3.5090 -3.5193 C.2 1 noname 0.0679 18 C11 -0.1660 -2.8942 -2.6353 C.2 1 noname 0.1215 19 C12 -1.4073 -3.5243 -2.4580 C.2 1 noname -0.0266 20 C13 -0.3195 -3.7705 -0.6506 C.2 1 noname -0.0422 21 C14 7.3716 -1.6678 -3.0710 C.3 1 noname 0.0600 22 C15 -0.7292 -2.2694 -4.8438 C.2 1 noname 0.0787 23 C16 8.7862 -2.0441 -2.6256 C.3 1 noname -0.0364 24 C17 7.0222 -2.4256 -4.3534 C.3 1 noname -0.0364 25 C18 7.3033 -0.1621 -3.3337 C.3 1 noname -0.0364 26 H1 -4.5072 -2.3496 -4.3656 H 1 noname 0.0468 27 H2 -6.6581 -3.1797 -3.9946 H 1 noname 0.0283 28 H3 -6.1113 -4.7702 -3.0598 H 1 noname 0.0283 29 H4 -5.8167 -1.9775 -2.2801 H 1 noname 0.0283 30 H5 -5.2301 -3.6357 -1.4515 H 1 noname 0.0283 31 H6 1.8009 -2.2839 -0.0273 H 1 noname 0.0555 32 H7 4.4211 -1.6349 -0.3910 H 1 noname 0.0370 33 H8 2.4782 -0.6537 -1.4579 H 1 noname 0.0296 34 H9 2.6103 -1.8063 -2.8864 H 1 noname 0.0296 35 H10 -3.6250 -4.4785 -2.5226 H 1 noname 0.1300 36 H11 2.4732 -4.7581 -0.9195 H 1 noname 0.0592 37 H12 4.7714 -4.0882 -1.3974 H 1 noname 0.0577 38 H13 4.8848 -2.2033 -3.3775 H 1 noname 0.0572 39 H14 5.0850 -0.5907 -2.6510 H 1 noname 0.0572 40 H15 -0.0771 -4.0502 0.2999 H 1 noname 0.1016 41 H16 8.0135 0.1026 -4.1171 H 1 noname 0.0259 42 H17 9.4963 -1.7794 -3.4090 H 1 noname 0.0259 43 H18 6.2956 0.1060 -3.6511 H 1 noname 0.0259 44 H19 7.5522 0.3778 -2.4201 H 1 noname 0.0259 45 H20 7.7324 -2.1609 -5.1368 H 1 noname 0.0259 46 H21 6.0145 -2.1576 -4.6708 H 1 noname 0.0259 47 H22 7.0709 -3.4984 -4.1662 H 1 noname 0.0259 48 H23 8.8348 -3.1169 -2.4384 H 1 noname 0.0259 49 H24 9.0351 -1.5043 -1.7120 H 1 noname 0.0259 50 H25 -1.1720 -1.7614 -6.6183 H 1 noname 0.1273 51 H26 -0.2442 -0.7338 -5.8487 H 1 noname 0.1273 @BOND 1 1 16 1 2 1 21 1 3 2 8 1 4 2 17 1 5 2 35 1 6 11 3 1 7 3 18 1 8 3 20 1 9 4 19 1 10 4 20 2 11 5 17 1 12 5 22 2 13 6 18 2 14 6 22 1 15 7 22 1 16 7 50 1 17 7 51 1 18 8 9 1 19 8 10 1 20 8 26 1 21 9 10 1 22 9 27 1 23 9 28 1 24 10 29 1 25 10 30 1 26 11 13 1 27 11 14 1 28 11 31 1 29 12 13 1 30 12 15 1 31 12 16 1 32 12 32 1 33 13 33 1 34 13 34 1 35 14 15 2 36 14 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 17 19 2 41 18 19 1 42 20 40 1 43 21 23 1 44 21 24 1 45 21 25 1 46 23 42 1 47 23 48 1 48 23 49 1 49 24 45 1 50 24 46 1 51 24 47 1 52 25 41 1 53 25 43 1 54 25 44 1 @SUBSTRUCTURE 1 noname 1