@MOLECULE 50316290 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 11.7919 -6.7945 0.6880 O.2 1 noname -0.2608 2 C1 10.6852 -6.3755 1.0908 C.2 1 noname 0.0792 3 N1 9.5759 -7.0937 0.8688 N.3 1 noname 0.0313 4 N2 10.6081 -5.2083 1.7444 N.3 1 noname -0.1264 5 O2 9.4924 -7.8523 -0.1835 O.3 1 noname -0.3035 6 C2 9.4217 -4.7592 2.1761 C.2 1 noname -0.0032 7 C3 8.3955 -7.4343 -0.9826 C.3 1 noname 0.0579 8 C4 8.4173 -5.7159 2.5314 C.2 1 noname -0.0217 9 C5 9.2167 -3.3464 2.2609 C.2 1 noname -0.0217 10 C6 7.1525 -5.2326 2.9888 C.2 1 noname -0.0117 11 C7 7.9496 -2.8839 2.7186 C.2 1 noname -0.0117 12 C8 6.9050 -3.8165 3.0829 C.2 1 noname -0.0179 13 C9 5.6435 -3.3276 3.5422 C.2 1 noname 0.0746 14 N3 5.4358 -1.9805 3.5888 N.2 1 noname -0.2583 15 N4 4.6233 -4.1296 3.9748 N.2 1 noname -0.2427 16 C10 4.3163 -1.3806 4.0649 C.2 1 noname 0.0576 17 C11 3.4695 -3.5835 4.4546 C.2 1 noname 0.1132 18 N5 4.3243 -0.0375 4.1452 N.3 1 noname -0.0868 19 C12 3.2920 -2.2145 4.5265 C.2 1 noname -0.0167 20 N6 2.3486 -4.1343 4.9345 N.3 1 noname 0.0477 21 C13 3.7559 0.7542 3.0757 C.3 1 noname 0.0281 22 C14 5.0940 0.5173 5.2296 C.3 1 noname 0.0281 23 C15 2.0574 -1.9655 5.1120 C.2 1 noname 0.0335 24 N7 1.5471 -3.1895 5.3436 N.2 1 noname -0.2883 25 C16 2.0802 -5.5296 4.9106 C.3 1 noname -0.0043 26 C17 4.6523 1.9919 2.7571 C.3 1 noname 0.0599 27 C18 6.2866 1.2785 4.5807 C.3 1 noname 0.0599 28 C19 2.8912 -6.1842 6.0650 C.3 1 noname -0.0195 29 C20 0.5498 -5.8465 4.7046 C.3 1 noname -0.0195 30 O3 6.0187 1.8727 3.2670 O.3 1 noname -0.3786 31 C21 2.0465 -7.2537 6.7337 C.3 1 noname 0.0004 32 C22 -0.1586 -6.0283 6.0685 C.3 1 noname 0.0004 33 N8 0.5689 -6.9651 6.9639 N.3 1 noname -0.2988 34 C23 0.2352 -6.6652 8.3760 C.3 1 noname 0.0249 35 C24 0.5091 -7.7920 9.3168 C.2 1 noname -0.0138 36 C25 0.3337 -7.6078 10.7115 C.2 1 noname 0.0056 37 C26 0.9974 -9.0711 8.8674 C.2 1 noname -0.0329 38 N9 0.6757 -8.6769 11.5165 N.2 1 noname -0.2519 39 C27 1.4028 -10.1461 9.6871 C.2 1 noname -0.0244 40 C28 1.2006 -9.8797 11.0553 C.2 1 noname -0.0025 41 H1 8.7912 -7.0627 1.5040 H 1 noname 0.1658 42 H2 11.4443 -4.6670 1.9117 H 1 noname 0.1385 43 H3 7.5744 -7.1214 -0.3375 H 1 noname 0.0551 44 H4 8.7019 -6.5987 -1.6118 H 1 noname 0.0551 45 H5 8.0681 -8.2620 -1.6118 H 1 noname 0.0551 46 H6 8.6107 -6.7859 2.4555 H 1 noname 0.0639 47 H7 10.0024 -2.6431 1.9851 H 1 noname 0.0639 48 H8 6.3755 -5.9449 3.2662 H 1 noname 0.0630 49 H9 7.7782 -1.8099 2.7905 H 1 noname 0.0630 50 H10 3.7676 0.1013 2.2029 H 1 noname 0.0459 51 H11 2.8080 1.1220 3.4684 H 1 noname 0.0459 52 H12 4.4453 1.2416 5.7223 H 1 noname 0.0459 53 H13 5.4860 -0.3322 5.7889 H 1 noname 0.0459 54 H14 1.5873 -1.0093 5.3417 H 1 noname 0.0865 55 H15 2.5068 -5.9305 3.9911 H 1 noname 0.0528 56 H16 4.7653 2.0355 1.6739 H 1 noname 0.0580 57 H17 4.2303 2.8404 3.2957 H 1 noname 0.0580 58 H18 6.4984 2.1328 5.2237 H 1 noname 0.0580 59 H19 7.0616 0.5369 4.3869 H 1 noname 0.0580 60 H20 3.7376 -6.7003 5.6119 H 1 noname 0.0299 61 H21 3.0617 -5.4133 6.8165 H 1 noname 0.0299 62 H22 0.1036 -4.9644 4.2453 H 1 noname 0.0299 63 H23 0.4920 -6.8114 4.2010 H 1 noname 0.0299 64 H24 2.0638 -8.0955 6.0414 H 1 noname 0.0431 65 H25 2.4709 -7.3601 7.7319 H 1 noname 0.0431 66 H26 -0.1272 -5.0625 6.5730 H 1 noname 0.0431 67 H27 -1.1170 -6.5066 5.8664 H 1 noname 0.0431 68 H28 0.9056 -5.8582 8.6717 H 1 noname 0.0481 69 H29 -0.8439 -6.5126 8.3973 H 1 noname 0.0481 70 H30 -0.0476 -6.6839 11.1462 H 1 noname 0.0842 71 H31 1.0677 -9.2437 7.7934 H 1 noname 0.0627 72 H32 1.8242 -11.0766 9.3067 H 1 noname 0.0638 73 H33 1.4625 -10.6397 11.7914 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 23 24 2 30 25 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 1 35 29 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 3 41 1 47 4 42 1 48 7 43 1 49 7 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 11 49 1 55 21 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 23 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 28 61 1 67 29 62 1 68 29 63 1 69 31 64 1 70 31 65 1 71 32 66 1 72 32 67 1 73 34 68 1 74 34 69 1 75 36 70 1 76 37 71 1 77 39 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1