@MOLECULE 136784 56 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.6427 0.2987 0.1604 O.3 1 noname -0.3546 2 C1 2.0088 1.6100 0.1674 C.2 1 noname 0.1318 3 C2 0.2960 0.2391 0.1984 C.2 1 noname 0.0272 4 N1 0.9205 2.3994 0.2106 N.2 1 noname -0.2007 5 N2 3.2736 2.0515 0.1358 N.3 1 noname -0.0643 6 C3 -0.1361 1.5761 0.2296 C.2 1 noname 0.0438 7 C4 -0.5727 -0.8830 0.2090 C.2 1 noname 0.0022 8 C5 -1.5057 1.8905 0.2695 C.2 1 noname 0.0109 9 C6 -1.9581 -0.5315 0.2461 C.2 1 noname -0.0264 10 C7 -2.4722 0.8313 0.2695 C.2 1 noname -0.0205 11 C8 -3.9054 1.1683 0.2708 C.2 1 noname -0.0269 12 C9 -4.8790 0.1207 0.2433 C.2 1 noname 0.0069 13 C10 -4.4092 2.5363 0.2690 C.2 1 noname -0.0360 14 C11 -6.2366 0.4513 0.2060 C.2 1 noname 0.0591 15 C12 -5.7823 2.8976 0.2585 C.2 1 noname -0.0091 16 N3 -7.1453 -0.5224 0.1296 N.2 1 noname -0.2421 17 C13 -6.6907 1.8096 0.2372 C.2 1 noname 0.0172 18 C14 -8.4810 -0.2882 0.1161 C.2 1 noname 0.0496 19 N4 -8.0410 2.0127 0.2199 N.2 1 noname -0.2344 20 N5 -9.1689 -1.4308 0.1247 N.3 1 noname -0.0889 21 C15 -8.9996 1.0326 0.1579 C.2 1 noname 0.0118 22 C16 -9.3154 -2.2729 1.2278 C.3 1 noname 0.0215 23 C17 -9.3417 -2.3648 -0.9201 C.3 1 noname 0.0215 24 C18 -9.0890 -3.4139 0.1965 C.3 1 noname 0.0361 25 N6 -9.9999 -4.5899 0.3354 N.3 1 noname -0.2949 26 C19 -9.9553 -5.4460 -0.9075 C.3 1 noname 0.0138 27 C20 -9.8605 -5.2781 1.6746 C.3 1 noname 0.0112 28 C21 -9.9138 -6.9881 -0.7646 C.3 1 noname 0.0168 29 C22 -9.0366 -6.6117 1.6708 C.3 1 noname 0.0083 30 N7 -9.4227 -7.5164 0.5396 N.3 1 noname -0.3116 31 C23 -11.2999 -7.5650 -1.0591 C.3 1 noname -0.0485 32 H1 4.0385 1.3921 0.1239 H 1 noname 0.1278 33 H2 3.4619 3.0438 0.1239 H 1 noname 0.1278 34 H3 -0.2120 -1.9114 0.1904 H 1 noname 0.0651 35 H4 -1.8126 2.9360 0.2999 H 1 noname 0.0652 36 H5 -2.6696 -1.3572 0.2573 H 1 noname 0.0630 37 H6 -4.5865 -0.9293 0.2507 H 1 noname 0.0652 38 H7 -3.6968 3.3612 0.2761 H 1 noname 0.0629 39 H8 -6.1150 3.9356 0.2661 H 1 noname 0.0646 40 H9 -10.0616 1.2775 0.1435 H 1 noname 0.0873 41 H10 -8.4785 -2.1553 1.9161 H 1 noname 0.0452 42 H11 -10.3383 -2.2416 1.6031 H 1 noname 0.0452 43 H12 -10.3729 -2.3672 -1.2734 H 1 noname 0.0452 44 H13 -8.5209 -2.3056 -1.6348 H 1 noname 0.0452 45 H14 -8.2088 -4.0559 0.1625 H 1 noname 0.0494 46 H15 -10.8976 -5.2310 -1.4113 H 1 noname 0.0446 47 H16 -9.0107 -5.1774 -1.3805 H 1 noname 0.0446 48 H17 -9.2976 -4.5757 2.2894 H 1 noname 0.0443 49 H18 -10.8784 -5.5514 1.9525 H 1 noname 0.0443 50 H19 -9.1570 -7.3412 -1.4651 H 1 noname 0.0475 51 H20 -7.9970 -6.3431 1.4832 H 1 noname 0.0441 52 H21 -9.3042 -7.1538 2.5778 H 1 noname 0.0441 53 H22 -9.3494 -8.5164 0.6604 H 1 noname 0.1225 54 H23 -11.8117 -7.7781 -0.1206 H 1 noname 0.0247 55 H24 -11.8798 -6.8424 -1.6333 H 1 noname 0.0247 56 H25 -11.1958 -8.4857 -1.6333 H 1 noname 0.0247 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 28 26 1 33 27 29 1 34 28 30 1 35 28 31 1 36 29 30 1 37 5 32 1 38 5 33 1 39 7 34 1 40 8 35 1 41 9 36 1 42 12 37 1 43 13 38 1 44 15 39 1 45 21 40 1 46 22 41 1 47 22 42 1 48 23 43 1 49 23 44 1 50 24 45 1 51 26 46 1 52 26 47 1 53 27 48 1 54 27 49 1 55 28 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 31 56 1 @SUBSTRUCTURE 1 noname 1