@MOLECULE DB01851 53 52 1 SMALL USER_CHARGES @ATOM 1 N1 -0.4370 -0.3248 0.0928 N.4 1 noname 0.0125 2 C1 0.9602 0.0742 0.2545 C.3 1 noname -0.0101 3 C2 -1.3055 0.8179 0.3708 C.3 1 noname -0.0101 4 C3 -0.6576 -0.7825 -1.2781 C.3 1 noname -0.0101 5 C4 -0.7451 -1.4090 1.0240 C.3 1 noname -0.0101 6 C5 1.8690 -1.1217 -0.0364 C.3 1 noname -0.0047 7 C6 -0.9831 1.9525 -0.6038 C.3 1 noname -0.0047 8 C7 -2.1197 -1.2001 -1.4473 C.3 1 noname -0.0047 9 C8 -0.5142 -0.9300 2.4587 C.3 1 noname -0.0047 10 C9 3.3312 -0.7041 0.1328 C.3 1 noname -0.0501 11 C10 -1.8920 3.1484 -0.3129 C.3 1 noname -0.0501 12 C11 -2.3506 -1.6790 -2.8820 C.3 1 noname -0.0501 13 C12 -0.8366 -2.0646 3.4332 C.3 1 noname -0.0501 14 C13 4.2401 -1.9000 -0.1581 C.3 1 noname -0.0651 15 C14 -1.5696 4.2830 -1.2874 C.3 1 noname -0.0651 16 C15 -3.8127 -2.0966 -3.0512 C.3 1 noname -0.0651 17 C16 -0.6058 -1.5856 4.8678 C.3 1 noname -0.0651 18 H1 1.1487 0.8249 -0.5130 H 1 noname 0.0940 19 H2 1.0795 0.3295 1.3074 H 1 noname 0.0940 20 H3 -2.3207 0.4818 0.1598 H 1 noname 0.0940 21 H4 -1.0414 1.1592 1.3717 H 1 noname 0.0940 22 H5 -0.4877 0.0854 -1.9153 H 1 noname 0.0940 23 H6 -0.0445 -1.6756 -1.3987 H 1 noname 0.0940 24 H7 -1.8108 -1.6078 0.9112 H 1 noname 0.0940 25 H8 -0.0192 -2.1959 0.8193 H 1 noname 0.0940 26 H9 1.6638 -1.8671 0.7319 H 1 noname 0.0332 27 H10 1.7330 -1.3717 -1.0886 H 1 noname 0.0332 28 H11 0.0364 2.2723 -0.3882 H 1 noname 0.0332 29 H12 -1.2429 1.5948 -1.6001 H 1 noname 0.0332 30 H13 -2.2780 -2.0616 -0.7987 H 1 noname 0.0332 31 H14 -2.7212 -0.3007 -1.3152 H 1 noname 0.0332 32 H15 0.5523 -0.7263 2.5546 H 1 noname 0.0332 33 H16 -1.2394 -0.1382 2.6466 H 1 noname 0.0332 34 H17 3.5365 0.0414 -0.6355 H 1 noname 0.0266 35 H18 3.4673 -0.4540 1.1849 H 1 noname 0.0266 36 H19 -2.9115 2.8286 -0.5285 H 1 noname 0.0266 37 H20 -1.6322 3.5061 0.6835 H 1 noname 0.0266 38 H21 -2.1923 -0.8175 -3.5306 H 1 noname 0.0266 39 H22 -1.7492 -2.5784 -3.0140 H 1 noname 0.0266 40 H23 -1.9031 -2.2683 3.3372 H 1 noname 0.0266 41 H24 -0.1115 -2.8564 3.2453 H 1 noname 0.0266 42 H25 4.5742 -2.3395 0.7817 H 1 noname 0.0230 43 H26 3.6882 -2.6447 -0.7317 H 1 noname 0.0230 44 H27 5.1054 -1.5677 -0.7317 H 1 noname 0.0230 45 H28 -1.3141 5.1820 -0.7266 H 1 noname 0.0230 46 H29 -0.7264 3.9943 -1.9150 H 1 noname 0.0230 47 H30 -2.4386 4.4808 -1.9150 H 1 noname 0.0230 48 H31 -4.2692 -2.2270 -2.0700 H 1 noname 0.0230 49 H32 -4.3497 -1.3244 -3.6020 H 1 noname 0.0230 50 H33 -3.8609 -3.0360 -3.6020 H 1 noname 0.0230 51 H34 -0.4999 -2.4479 5.5261 H 1 noname 0.0230 52 H35 0.3022 -0.9839 4.9083 H 1 noname 0.0230 53 H36 -1.4552 -0.9839 5.1911 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 11 15 1 15 12 16 1 16 13 17 1 17 2 18 1 18 2 19 1 19 3 20 1 20 3 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 7 28 1 28 7 29 1 29 8 30 1 30 8 31 1 31 9 32 1 32 9 33 1 33 10 34 1 34 10 35 1 35 11 36 1 36 11 37 1 37 12 38 1 38 12 39 1 39 13 40 1 40 13 41 1 41 14 42 1 42 14 43 1 43 14 44 1 44 15 45 1 45 15 46 1 46 15 47 1 47 16 48 1 48 16 49 1 49 16 50 1 50 17 51 1 51 17 52 1 52 17 53 1 @SUBSTRUCTURE 1 noname 1