@MOLECULE 136719 49 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.5169 0.0022 0.0289 O.3 1 noname -0.3546 2 C1 1.9275 1.2959 0.1571 C.2 1 noname 0.1318 3 C2 0.1654 0.0042 0.0755 C.2 1 noname 0.0272 4 N1 0.8631 2.1134 0.2868 N.2 1 noname -0.2007 5 N2 3.2059 1.6975 0.1547 N.3 1 noname -0.0643 6 C3 -0.2198 1.3364 0.2414 C.2 1 noname 0.0438 7 C4 -0.7562 -1.0785 -0.0112 C.2 1 noname 0.0022 8 C5 -1.5715 1.6988 0.3311 C.2 1 noname 0.0109 9 C6 -2.1242 -0.6999 0.0814 C.2 1 noname -0.0264 10 C7 -2.5829 0.6780 0.2433 C.2 1 noname -0.0205 11 C8 -3.9964 1.0927 0.2915 C.2 1 noname -0.0269 12 C9 -5.0144 0.1028 0.1633 C.2 1 noname 0.0070 13 C10 -4.4441 2.4699 0.4300 C.2 1 noname -0.0360 14 C11 -6.3540 0.4884 0.1716 C.2 1 noname 0.0591 15 C12 -5.8102 2.8793 0.4669 C.2 1 noname -0.0091 16 N3 -7.2612 -0.4666 0.0149 N.2 1 noname -0.2420 17 C13 -6.7819 1.8444 0.3466 C.2 1 noname 0.0173 18 C14 -8.5964 -0.2372 0.0644 C.2 1 noname 0.0496 19 N4 -8.1445 2.0578 0.3664 N.2 1 noname -0.2343 20 N5 -9.2554 -1.4020 -0.0063 N.3 1 noname -0.0884 21 C15 -9.1057 1.0795 0.2350 C.2 1 noname 0.0118 22 C16 -9.1125 -2.4268 0.9725 C.3 1 noname 0.0265 23 C17 -9.6371 -2.1361 -1.1532 C.3 1 noname 0.0265 24 C18 -9.3221 -3.3497 -0.2313 C.3 1 noname -0.0105 25 N6 -10.2971 -4.3376 0.0566 N.3 1 noname -0.0348 26 N7 -9.8959 -5.5548 0.1049 N.2 1 noname -0.3258 27 C19 -11.6329 -4.2664 0.3010 C.2 1 noname -0.0735 28 C20 -10.9149 -6.3738 0.3928 C.2 1 noname 0.0152 29 C21 -12.0465 -5.5744 0.5329 C.2 1 noname -0.0039 30 C22 -10.8520 -7.8257 0.5331 C.3 1 noname 0.0394 31 H1 3.9498 1.0143 0.1538 H 1 noname 0.1278 32 H2 3.4255 2.6833 0.1538 H 1 noname 0.1278 33 H3 -0.4400 -2.1138 -0.1383 H 1 noname 0.0651 34 H4 -1.8300 2.7491 0.4658 H 1 noname 0.0652 35 H5 -2.8568 -1.5050 0.0255 H 1 noname 0.0630 36 H6 -4.7674 -0.9536 0.0584 H 1 noname 0.0652 37 H7 -3.6959 3.2583 0.5129 H 1 noname 0.0629 38 H8 -6.0959 3.9250 0.5807 H 1 noname 0.0646 39 H9 -10.1676 1.3239 0.2632 H 1 noname 0.0873 40 H10 -8.0940 -2.4664 1.3588 H 1 noname 0.0455 41 H11 -9.9574 -2.4375 1.6611 H 1 noname 0.0455 42 H12 -10.7018 -2.0232 -1.3574 H 1 noname 0.0455 43 H13 -8.9120 -2.0151 -1.9581 H 1 noname 0.0455 44 H14 -8.6198 -4.0965 -0.6018 H 1 noname 0.0553 45 H15 -12.2387 -3.3604 0.3091 H 1 noname 0.0809 46 H16 -13.0558 -5.9065 0.7758 H 1 noname 0.0656 47 H17 -10.8406 -8.0883 1.5910 H 1 noname 0.0296 48 H18 -11.7234 -8.2749 0.0566 H 1 noname 0.0296 49 H19 -9.9451 -8.1978 0.0566 H 1 noname 0.0296 @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 26 28 2 33 27 29 2 34 28 30 1 35 28 29 1 36 5 31 1 37 5 32 1 38 7 33 1 39 8 34 1 40 9 35 1 41 12 36 1 42 13 37 1 43 15 38 1 44 21 39 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 49 24 44 1 50 27 45 1 51 29 46 1 52 30 47 1 53 30 48 1 54 30 49 1 @SUBSTRUCTURE 1 noname 1