@MOLECULE 50059648 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 5.7542 -3.8919 -0.8988 O.2 1 noname -0.2749 2 C1 4.5743 -3.7121 -0.5274 C.2 1 noname 0.0375 3 N1 3.8828 -4.7213 0.0194 N.3 1 noname -0.1353 4 N2 4.0009 -2.5101 -0.6759 N.3 1 noname -0.0607 5 C2 2.6179 -4.5286 0.4176 C.2 1 noname -0.0088 6 C3 4.3915 -1.6692 -1.7381 C.3 1 noname -0.0076 7 C4 2.2353 -3.2235 0.8641 C.2 1 noname -0.0257 8 C5 1.7151 -5.6359 0.3761 C.2 1 noname -0.0257 9 C6 0.8831 -3.0236 1.2728 C.2 1 noname -0.0225 10 C7 0.3701 -5.4207 0.7956 C.2 1 noname -0.0225 11 C8 -0.0595 -4.1146 1.2310 C.2 1 noname -0.0283 12 C9 -1.4028 -3.8810 1.6327 C.2 1 noname 0.0455 13 N3 -1.6458 -2.9472 2.5849 N.2 1 noname -0.2545 14 C10 -2.5609 -4.5232 1.1360 C.2 1 noname -0.0181 15 C11 -2.8581 -2.6116 3.1020 C.2 1 noname 0.0923 16 C12 -3.8094 -4.2016 1.6632 C.2 1 noname 0.1081 17 C13 -2.7473 -5.4654 0.1326 C.2 1 noname 0.0308 18 N4 -3.9641 -3.2590 2.6335 N.2 1 noname -0.2281 19 N5 -2.8665 -1.6431 4.0557 N.3 1 noname -0.0557 20 N6 -4.6929 -4.9663 1.0075 N.3 1 noname 0.0433 21 N7 -4.0665 -5.6669 0.1082 N.2 1 noname -0.2884 22 C14 -3.6937 -0.4684 3.8775 C.3 1 noname 0.0296 23 C15 -1.9049 -1.7572 5.1317 C.3 1 noname 0.0296 24 C16 -6.0745 -5.0351 1.2915 C.3 1 noname -0.0043 25 C17 -2.9618 0.8302 4.3490 C.3 1 noname 0.0600 26 C18 -0.9071 -0.5781 4.9488 C.3 1 noname 0.0600 27 C19 -6.8344 -3.8335 0.6581 C.3 1 noname -0.0087 28 C20 -6.5861 -6.4803 1.0328 C.3 1 noname -0.0087 29 O2 -1.5142 0.6877 4.5252 O.3 1 noname -0.3786 30 C21 -8.2002 -4.2735 0.0426 C.3 1 noname 0.0485 31 C22 -7.1992 -6.5493 -0.3888 C.3 1 noname 0.0485 32 O3 -8.2047 -5.5373 -0.6880 O.3 1 noname -0.3811 33 H1 4.3150 -5.6273 0.1314 H 1 noname 0.1384 34 H2 3.2935 -2.2452 -0.0054 H 1 noname 0.1320 35 H3 4.7036 -2.2773 -2.5871 H 1 noname 0.0397 36 H4 3.5510 -1.0400 -2.0313 H 1 noname 0.0397 37 H5 5.2217 -1.0400 -1.4171 H 1 noname 0.0397 38 H6 2.9540 -2.4044 0.8923 H 1 noname 0.0639 39 H7 2.0433 -6.6174 0.0341 H 1 noname 0.0639 40 H8 0.5702 -2.0377 1.6167 H 1 noname 0.0630 41 H9 -0.3304 -6.2557 0.7835 H 1 noname 0.0630 42 H10 -2.0082 -5.9487 -0.5062 H 1 noname 0.0864 43 H11 -3.8430 -0.3917 2.8005 H 1 noname 0.0459 44 H12 -4.5479 -0.6247 4.5363 H 1 noname 0.0459 45 H13 -2.4606 -1.6020 6.0565 H 1 noname 0.0459 46 H14 -1.3710 -2.6932 4.9672 H 1 noname 0.0459 47 H15 -6.1751 -4.8756 2.3650 H 1 noname 0.0529 48 H16 -3.0660 1.5614 3.5474 H 1 noname 0.0580 49 H17 -3.3345 1.0592 5.3474 H 1 noname 0.0580 50 H18 -0.4911 -0.3635 5.9331 H 1 noname 0.0580 51 H19 -0.2466 -0.8509 4.1257 H 1 noname 0.0580 52 H20 -7.0715 -3.1561 1.4786 H 1 noname 0.0310 53 H21 -6.2200 -3.4883 -0.1733 H 1 noname 0.0310 54 H22 -5.7120 -7.1315 1.0318 H 1 noname 0.0310 55 H23 -7.3990 -6.6604 1.7364 H 1 noname 0.0310 56 H24 -8.8762 -4.4520 0.8788 H 1 noname 0.0567 57 H25 -8.4542 -3.5322 -0.7151 H 1 noname 0.0567 58 H26 -6.3906 -6.3390 -1.0888 H 1 noname 0.0567 59 H27 -7.7416 -7.4927 -0.4502 H 1 noname 0.0567 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 18 1 22 17 21 2 23 19 22 1 24 19 23 1 25 20 24 1 26 20 21 1 27 22 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 31 32 1 37 3 33 1 38 4 34 1 39 6 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 17 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 @SUBSTRUCTURE 1 noname 1