@MOLECULE 50305303 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 2.1964 -2.8432 -1.2396 O.3 1 noname -0.3786 2 C1 2.2043 -1.7749 -0.2451 C.3 1 noname 0.0599 3 C2 1.2903 -2.6942 -2.3796 C.3 1 noname 0.0599 4 C3 0.7677 -1.4985 0.3053 C.3 1 noname 0.0282 5 C4 -0.1042 -2.0956 -2.0140 C.3 1 noname 0.0282 6 N1 -0.2399 -2.0550 -0.5746 N.3 1 noname -0.0797 7 C5 -1.2975 -2.7122 -0.0612 C.2 1 noname 0.0742 8 N2 -1.2842 -4.0747 -0.0403 N.2 1 noname -0.2563 9 C6 -2.4790 -2.0612 0.3591 C.2 1 noname 0.0092 10 C7 -2.3393 -4.8588 0.3461 C.2 1 noname 0.0678 11 N3 -2.8588 -0.7819 0.4428 N.2 1 noname -0.2218 12 C8 -3.5359 -2.8607 0.7289 C.2 1 noname 0.1234 13 N4 -3.4663 -4.2041 0.7380 N.2 1 noname -0.2449 14 C9 -2.3019 -6.2837 0.3185 C.2 1 noname -0.0099 15 C10 -4.1556 -0.7846 0.8326 C.2 1 noname -0.0425 16 N5 -4.5725 -2.0589 0.9982 N.3 1 noname 0.0174 17 C11 -3.4647 -7.0669 0.6740 C.2 1 noname 0.0063 18 C12 -1.0861 -6.9540 -0.0722 C.2 1 noname -0.0332 19 C13 -5.8686 -2.4803 1.3949 C.3 1 noname -0.0326 20 C14 -3.4163 -8.4934 0.6507 C.2 1 noname 0.0106 21 C15 -1.0179 -8.3784 -0.1015 C.2 1 noname -0.0397 22 C16 -5.8622 -2.6522 2.9357 C.3 1 noname -0.0211 23 C17 -6.4192 -3.7570 0.6531 C.3 1 noname -0.0211 24 O2 -4.4965 -9.2315 0.9835 O.3 1 noname -0.2851 25 C18 -2.1880 -9.1171 0.2638 C.2 1 noname -0.0156 26 C19 -7.3512 -2.7277 3.2674 C.3 1 noname 0.0003 27 C20 -7.8405 -4.0917 1.1681 C.3 1 noname 0.0003 28 N6 -7.9840 -3.9487 2.6457 N.3 1 noname -0.2988 29 C21 -9.4328 -3.8000 2.7917 C.3 1 noname 0.0249 30 C22 -9.9586 -3.8971 4.1491 C.2 1 noname -0.0475 31 C23 -11.3154 -3.5400 4.2651 C.2 1 noname 0.0007 32 C24 -9.1584 -4.2680 5.2772 C.2 1 noname -0.0370 33 N7 -11.8018 -3.5400 5.5322 N.2 1 noname -0.2635 34 C25 -9.6673 -4.2377 6.5791 C.2 1 noname -0.0319 35 C26 -11.0308 -3.8412 6.6301 C.2 1 noname 0.0250 36 N8 -11.6104 -3.6473 7.7947 N.3 1 noname -0.0964 37 C27 -12.2589 -4.7298 8.4793 C.3 1 noname 0.0281 38 C28 -11.7901 -2.2720 8.1605 C.3 1 noname 0.0281 39 C29 -13.5981 -4.2819 9.1672 C.3 1 noname 0.0599 40 C30 -13.3196 -1.9794 8.1632 C.3 1 noname 0.0599 41 O3 -14.1930 -3.0489 8.6586 O.3 1 noname -0.3786 42 H1 2.8050 -2.1586 0.5795 H 1 noname 0.0580 43 H2 2.5266 -0.8852 -0.7862 H 1 noname 0.0580 44 H3 1.7857 -1.9731 -3.0299 H 1 noname 0.0580 45 H4 1.1183 -3.7130 -2.7268 H 1 noname 0.0580 46 H5 0.6592 -2.0447 1.2423 H 1 noname 0.0459 47 H6 0.6028 -0.4213 0.2802 H 1 noname 0.0459 48 H7 -0.1224 -1.0551 -2.3383 H 1 noname 0.0459 49 H8 -0.8718 -2.7878 -2.3601 H 1 noname 0.0459 50 H9 -4.7693 0.1025 0.9889 H 1 noname 0.1016 51 H10 -4.3926 -6.5742 0.9643 H 1 noname 0.0657 52 H11 -0.2051 -6.3751 -0.3497 H 1 noname 0.0630 53 H12 -6.4824 -1.6416 1.0665 H 1 noname 0.0511 54 H13 -0.0994 -8.8870 -0.3941 H 1 noname 0.0623 55 H14 -5.4147 -3.6173 3.1732 H 1 noname 0.0299 56 H15 -5.4632 -1.7416 3.3826 H 1 noname 0.0299 57 H16 -6.5276 -3.4927 -0.3988 H 1 noname 0.0299 58 H17 -5.7825 -4.5932 0.9421 H 1 noname 0.0299 59 H18 -4.5683 -9.2806 1.9396 H 1 noname 0.2181 60 H19 -2.1414 -10.2060 0.2465 H 1 noname 0.0650 61 H20 -7.4244 -2.8627 4.3465 H 1 noname 0.0431 62 H21 -7.8210 -1.8662 2.7928 H 1 noname 0.0431 63 H22 -8.5106 -3.3450 0.7420 H 1 noname 0.0431 64 H23 -8.0045 -5.1501 0.9658 H 1 noname 0.0431 65 H24 -9.6523 -2.7814 2.4716 H 1 noname 0.0481 66 H25 -9.8653 -4.6449 2.2558 H 1 noname 0.0481 67 H26 -11.9535 -3.2781 3.4211 H 1 noname 0.0843 68 H27 -8.1245 -4.5848 5.1400 H 1 noname 0.0627 69 H28 -9.0696 -4.4938 7.4538 H 1 noname 0.0656 70 H29 -12.5102 -5.4395 7.6911 H 1 noname 0.0459 71 H30 -11.5592 -5.0136 9.2654 H 1 noname 0.0459 72 H31 -11.4199 -2.1862 9.1821 H 1 noname 0.0459 73 H32 -11.3282 -1.6903 7.3628 H 1 noname 0.0459 74 H33 -14.3415 -5.0455 8.9384 H 1 noname 0.0580 75 H34 -13.3578 -4.0487 10.2045 H 1 noname 0.0580 76 H35 -13.4762 -1.1634 8.8686 H 1 noname 0.0580 77 H36 -13.6128 -1.8619 7.1199 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 31 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 35 36 1 42 36 37 1 43 36 38 1 44 37 39 1 45 38 40 1 46 39 41 1 47 40 41 1 48 2 42 1 49 2 43 1 50 3 44 1 51 3 45 1 52 4 46 1 53 4 47 1 54 5 48 1 55 5 49 1 56 15 50 1 57 17 51 1 58 18 52 1 59 19 53 1 60 21 54 1 61 22 55 1 62 22 56 1 63 23 57 1 64 23 58 1 65 24 59 1 66 25 60 1 67 26 61 1 68 26 62 1 69 27 63 1 70 27 64 1 71 29 65 1 72 29 66 1 73 31 67 1 74 32 68 1 75 34 69 1 76 37 70 1 77 37 71 1 78 38 72 1 79 38 73 1 80 39 74 1 81 39 75 1 82 40 76 1 83 40 77 1 @SUBSTRUCTURE 1 noname 1