@MOLECULE 50305287 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.8993 -4.8783 -0.3853 O.2 1 noname -0.2964 2 C1 4.4465 -4.3941 0.6744 C.2 1 noname 0.0404 3 N1 4.2032 -3.0791 0.7598 N.3 1 noname -0.0711 4 C2 4.1827 -5.2612 1.8190 C.3 1 noname 0.0097 5 C3 3.6620 -2.4247 1.9918 C.3 1 noname 0.0075 6 C4 4.4471 -2.1261 -0.3677 C.3 1 noname 0.0075 7 C5 2.2885 -1.7720 1.6639 C.3 1 noname -0.0207 8 C6 3.1634 -1.3099 -0.7215 C.3 1 noname -0.0207 9 C7 2.5537 -0.6783 0.5849 C.3 1 noname 0.0327 10 N2 1.3755 0.1283 0.3800 N.3 1 noname 0.0174 11 C8 0.3552 -0.1457 -0.4467 C.2 1 noname 0.1234 12 C9 1.0808 1.3144 0.9914 C.2 1 noname -0.0426 13 N3 0.1582 -1.2115 -1.2886 N.2 1 noname -0.2455 14 C10 -0.5675 0.8785 -0.3641 C.2 1 noname 0.0085 15 N4 -0.1201 1.7691 0.5462 N.2 1 noname -0.2219 16 C11 -0.9225 -1.2780 -2.1093 C.2 1 noname 0.0677 17 C12 -1.7250 0.7822 -1.1625 C.2 1 noname 0.0741 18 N5 -1.8190 -0.2563 -2.0196 N.2 1 noname -0.2569 19 C13 -1.1784 -2.3477 -3.0288 C.2 1 noname -0.0152 20 N6 -2.8322 1.5701 -1.0599 N.3 1 noname -0.0797 21 C14 -2.4078 -2.3975 -3.7821 C.2 1 noname -0.0091 22 C15 -0.1945 -3.3855 -3.2080 C.2 1 noname -0.0200 23 C16 -2.9764 2.8270 -1.7460 C.3 1 noname 0.0282 24 C17 -3.9460 1.0008 -0.3308 C.3 1 noname 0.0282 25 C18 -2.6642 -3.4546 -4.7121 C.2 1 noname -0.0304 26 C19 -0.4235 -4.4523 -4.1296 C.2 1 noname -0.0452 27 C20 -4.3415 2.9125 -2.5144 C.3 1 noname 0.0599 28 C21 -5.2168 0.9178 -1.2503 C.3 1 noname 0.0599 29 C22 -1.6576 -4.4626 -4.8652 C.2 1 noname -0.0315 30 C23 -3.9066 -3.5040 -5.4773 C.3 1 noname 0.0683 31 O2 -5.2455 1.7650 -2.4551 O.3 1 noname -0.3786 32 O3 -4.0193 -2.3334 -6.2730 O.3 1 noname -0.3915 33 H1 4.2541 -6.3038 1.5091 H 1 noname 0.0324 34 H2 4.9158 -5.0636 2.6011 H 1 noname 0.0324 35 H3 3.1813 -5.0636 2.2013 H 1 noname 0.0324 36 H4 3.4810 -3.2272 2.7069 H 1 noname 0.0436 37 H5 4.3560 -1.6212 2.2383 H 1 noname 0.0436 38 H6 5.1852 -1.4160 0.0051 H 1 noname 0.0436 39 H7 4.6782 -2.7493 -1.2316 H 1 noname 0.0436 40 H8 1.6666 -2.5396 1.2032 H 1 noname 0.0299 41 H9 1.9478 -1.2635 2.5658 H 1 noname 0.0299 42 H10 3.4861 -0.4811 -1.3516 H 1 noname 0.0299 43 H11 2.4328 -2.0269 -1.0959 H 1 noname 0.0299 44 H12 3.2454 0.0839 0.9437 H 1 noname 0.0511 45 H13 1.7089 1.8213 1.7239 H 1 noname 0.1016 46 H14 -3.1591 -1.6197 -3.6456 H 1 noname 0.0634 47 H15 0.7350 -3.3633 -2.6391 H 1 noname 0.0630 48 H16 -2.9915 3.5753 -0.9535 H 1 noname 0.0459 49 H17 -2.1757 2.8326 -2.4856 H 1 noname 0.0459 50 H18 -3.6379 -0.0165 -0.0897 H 1 noname 0.0459 51 H19 -4.1551 1.7111 0.4691 H 1 noname 0.0459 52 H20 0.3218 -5.2357 -4.2675 H 1 noname 0.0622 53 H21 -4.9133 3.7074 -2.0355 H 1 noname 0.0580 54 H22 -4.0931 2.9819 -3.5734 H 1 noname 0.0580 55 H23 -5.2410 -0.0964 -1.6487 H 1 noname 0.0580 56 H24 -6.0506 1.2895 -0.6548 H 1 noname 0.0580 57 H25 -1.8386 -5.2725 -5.5719 H 1 noname 0.0626 58 H26 -3.8253 -4.3397 -6.1723 H 1 noname 0.0614 59 H27 -4.7284 -3.4680 -4.7621 H 1 noname 0.0614 60 H28 -4.0933 -1.5647 -5.7028 H 1 noname 0.2105 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 2 16 13 16 1 17 14 17 2 18 14 15 1 19 16 18 2 20 16 19 1 21 17 20 1 22 17 18 1 23 19 21 2 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 1 28 22 26 2 29 23 27 1 30 24 28 1 31 25 29 2 32 25 30 1 33 26 29 1 34 27 31 1 35 28 31 1 36 30 32 1 37 4 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 8 42 1 47 8 43 1 48 9 44 1 49 12 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1