@MOLECULE 50308774 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 11.0048 -3.7686 1.1987 O.2 1 noname -0.2543 2 C1 11.2518 -4.9716 0.9659 C.2 1 noname 0.1210 3 N1 12.5962 -5.3420 0.8966 N.3 1 noname -0.1180 4 N2 10.1593 -5.8229 0.7989 N.3 1 noname -0.1234 5 C2 13.5503 -4.3883 1.0618 C.2 1 noname 0.0128 6 C3 8.9145 -5.2839 0.7823 C.2 1 noname -0.0032 7 C4 14.8713 -4.8698 1.0157 C.2 1 noname 0.0221 8 C5 13.3563 -2.9616 1.2786 C.2 1 noname -0.0159 9 C6 7.9520 -6.2033 1.2808 C.2 1 noname -0.0218 10 C7 8.5880 -3.9412 0.3474 C.2 1 noname -0.0218 11 N3 15.8909 -3.9586 1.1799 N.2 1 noname -0.2473 12 C8 14.4116 -2.0313 1.4469 C.2 1 noname -0.0194 13 C9 6.6027 -5.7719 1.3582 C.2 1 noname -0.0117 14 C10 7.2567 -3.5198 0.4357 C.2 1 noname -0.0117 15 C11 15.6974 -2.6054 1.3862 C.2 1 noname -0.0041 16 C12 6.2719 -4.4374 0.9390 C.2 1 noname -0.0180 17 C13 4.9300 -3.9805 0.9923 C.2 1 noname 0.0791 18 N4 4.6370 -2.7034 0.6200 N.2 1 noname -0.2467 19 N5 3.8780 -4.7686 1.3747 N.2 1 noname -0.2310 20 C14 3.4046 -2.1594 0.5641 C.2 1 noname 0.0925 21 C15 2.6177 -4.2701 1.3677 C.2 1 noname 0.1486 22 N6 3.3240 -0.9206 0.0412 N.3 1 noname -0.0765 23 C16 2.3335 -2.9778 0.9640 C.2 1 noname 0.0333 24 N7 1.4271 -4.8219 1.6557 N.3 1 noname 0.0759 25 C17 3.2950 0.2357 0.9105 C.3 1 noname 0.0282 26 C18 3.4830 -0.8321 -1.3901 C.3 1 noname 0.0282 27 N8 1.0091 -2.8021 1.0262 N.2 1 noname -0.1446 28 N9 0.5018 -3.9216 1.4585 N.2 1 noname -0.2128 29 C19 1.1957 -6.1610 2.0958 C.3 1 noname 0.0046 30 C20 4.1962 1.3908 0.3639 C.3 1 noname 0.0599 31 C21 4.7995 -0.0466 -1.6579 C.3 1 noname 0.0599 32 C22 0.2732 -6.9489 1.1512 C.3 1 noname -0.0305 33 C23 1.7724 -7.2302 1.1497 C.3 1 noname -0.0305 34 O2 5.1248 1.0139 -0.7016 O.3 1 noname -0.3786 35 H1 12.8777 -6.2972 0.7275 H 1 noname 0.1385 36 H2 10.2687 -6.8212 0.6908 H 1 noname 0.1385 37 H3 15.0994 -5.9237 0.8565 H 1 noname 0.0856 38 H4 12.3441 -2.5592 1.3180 H 1 noname 0.0640 39 H5 8.2393 -7.2071 1.5936 H 1 noname 0.0639 40 H6 9.3380 -3.2535 -0.0432 H 1 noname 0.0639 41 H7 14.2483 -0.9659 1.6091 H 1 noname 0.0639 42 H8 5.8366 -6.4512 1.7318 H 1 noname 0.0630 43 H9 6.9953 -2.5090 0.1224 H 1 noname 0.0630 44 H10 16.5796 -1.9762 1.5037 H 1 noname 0.0839 45 H11 2.2614 0.5807 0.8832 H 1 noname 0.0459 46 H12 3.7302 -0.1084 1.8487 H 1 noname 0.0459 47 H13 3.6135 -1.8555 -1.7420 H 1 noname 0.0459 48 H14 2.6449 -0.2349 -1.7495 H 1 noname 0.0459 49 H15 1.2480 -5.9249 3.1586 H 1 noname 0.0528 50 H16 3.5301 2.1139 -0.1068 H 1 noname 0.0580 51 H17 4.8438 1.7000 1.1844 H 1 noname 0.0580 52 H18 5.6151 -0.7614 -1.5488 H 1 noname 0.0580 53 H19 4.6597 0.4809 -2.6015 H 1 noname 0.0580 54 H20 -0.3477 -7.7097 1.6242 H 1 noname 0.0287 55 H21 -0.1028 -6.3968 0.2899 H 1 noname 0.0287 56 H22 2.3215 -6.8512 0.2877 H 1 noname 0.0287 57 H23 2.0766 -8.1642 1.6221 H 1 noname 0.0287 @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 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 29 33 1 37 30 34 1 38 31 34 1 39 32 33 1 40 3 35 1 41 4 36 1 42 7 37 1 43 8 38 1 44 9 39 1 45 10 40 1 46 12 41 1 47 13 42 1 48 14 43 1 49 15 44 1 50 25 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 29 49 1 55 30 50 1 56 30 51 1 57 31 52 1 58 31 53 1 59 32 54 1 60 32 55 1 61 33 56 1 62 33 57 1 @SUBSTRUCTURE 1 noname 1