@MOLECULE 50316284 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 10.2271 -7.0799 0.0972 O.2 1 noname -0.2744 2 C1 10.9113 -6.3668 0.8626 C.2 1 noname 0.0391 3 N1 10.3602 -5.2977 1.4533 N.3 1 noname -0.1342 4 N2 12.1958 -6.6714 1.0924 N.3 1 noname -0.0563 5 C2 9.0757 -4.9930 1.2235 C.2 1 noname -0.0033 6 C3 12.7756 -7.7964 0.4708 C.3 1 noname 0.0154 7 C4 8.1625 -6.0578 0.9312 C.2 1 noname -0.0222 8 C5 8.6787 -3.6180 1.2813 C.2 1 noname -0.0222 9 C6 14.2396 -7.9175 0.8988 C.3 1 noname -0.0358 10 C7 13.1790 -8.8168 1.5371 C.3 1 noname -0.0358 11 C8 6.7961 -5.7284 0.6830 C.2 1 noname -0.0118 12 C9 7.3163 -3.3083 1.0317 C.2 1 noname -0.0118 13 C10 6.3591 -4.3550 0.7250 C.2 1 noname -0.0184 14 C11 4.9962 -4.0223 0.4765 C.2 1 noname 0.0746 15 N3 4.6298 -2.7059 0.4889 N.2 1 noname -0.2583 16 N4 4.0079 -4.9399 0.2528 N.2 1 noname -0.2427 17 C12 3.3657 -2.2541 0.3341 C.2 1 noname 0.0576 18 C13 2.7221 -4.5421 0.0779 C.2 1 noname 0.1132 19 N5 3.1641 -0.9323 0.4965 N.3 1 noname -0.0868 20 C14 2.3614 -3.2085 0.1223 C.2 1 noname -0.0167 21 N6 1.5863 -5.2135 -0.1247 N.3 1 noname 0.0477 22 C15 3.1531 -0.0679 -0.6635 C.3 1 noname 0.0281 23 C16 3.1821 -0.4656 1.8605 C.3 1 noname 0.0281 24 C17 0.9885 -3.1065 -0.0195 C.2 1 noname 0.0335 25 N7 0.5893 -4.3905 -0.1554 N.2 1 noname -0.2883 26 C18 1.5579 -6.6196 -0.3680 C.3 1 noname -0.0043 27 C19 3.9103 1.2650 -0.3651 C.3 1 noname 0.0599 28 C20 4.4627 0.4121 1.9815 C.3 1 noname 0.0599 29 C21 1.6686 -7.4520 0.9706 C.3 1 noname -0.0195 30 C22 0.4094 -7.0097 -1.3702 C.3 1 noname -0.0195 31 O2 4.7993 1.2149 0.7978 O.3 1 noname -0.3786 32 C23 0.6653 -8.6484 1.1113 C.3 1 noname 0.0004 33 C24 -0.8858 -7.4389 -0.6211 C.3 1 noname 0.0004 34 N8 -0.6759 -8.4537 0.4641 N.3 1 noname -0.2988 35 C25 -1.6951 -8.2798 1.4977 C.3 1 noname 0.0234 36 C26 -1.7328 -9.4657 2.3485 C.2 1 noname -0.0487 37 C27 -2.6298 -9.5326 3.4082 C.2 1 noname -0.0531 38 C28 -0.8716 -10.5278 2.0988 C.2 1 noname -0.0531 39 C29 -2.6657 -10.6617 4.2181 C.2 1 noname -0.0595 40 C30 -0.9075 -11.6569 2.9088 C.2 1 noname -0.0595 41 C31 -1.8045 -11.7238 3.9684 C.2 1 noname -0.0613 42 H1 10.9130 -4.7215 2.0717 H 1 noname 0.1384 43 H2 12.7129 -6.0694 1.7172 H 1 noname 0.1326 44 H3 12.2090 -7.7891 -0.4603 H 1 noname 0.0469 45 H4 8.4993 -7.0939 0.8985 H 1 noname 0.0639 46 H5 9.3945 -2.8282 1.5091 H 1 noname 0.0639 47 H6 14.9020 -8.4039 0.1827 H 1 noname 0.0283 48 H7 14.6155 -7.1110 1.5284 H 1 noname 0.0283 49 H8 12.9007 -8.5652 2.5605 H 1 noname 0.0283 50 H9 13.1871 -9.8580 1.2148 H 1 noname 0.0283 51 H10 6.0865 -6.5256 0.4614 H 1 noname 0.0630 52 H11 7.0046 -2.2647 1.0757 H 1 noname 0.0630 53 H12 3.7144 -0.6078 -1.4261 H 1 noname 0.0459 54 H13 2.1031 0.1738 -0.8284 H 1 noname 0.0459 55 H14 2.3062 0.1722 1.9792 H 1 noname 0.0459 56 H15 3.3013 -1.3497 2.4868 H 1 noname 0.0459 57 H16 0.3618 -2.2146 -0.0234 H 1 noname 0.0865 58 H17 2.4916 -6.7893 -0.9041 H 1 noname 0.0528 59 H18 4.5770 1.4462 -1.2082 H 1 noname 0.0580 60 H19 3.1560 2.0050 -0.0979 H 1 noname 0.0580 61 H20 4.2617 1.1502 2.7580 H 1 noname 0.0580 62 H21 5.3020 -0.2752 2.0872 H 1 noname 0.0580 63 H22 2.6585 -7.9079 0.9511 H 1 noname 0.0299 64 H23 1.4033 -6.7592 1.7693 H 1 noname 0.0299 65 H24 0.1553 -6.1025 -1.9183 H 1 noname 0.0299 66 H25 0.7545 -7.8928 -1.9080 H 1 noname 0.0299 67 H26 1.1104 -9.4853 0.5730 H 1 noname 0.0431 68 H27 0.4456 -8.7395 2.1750 H 1 noname 0.0431 69 H28 -1.2520 -6.5501 -0.1073 H 1 noname 0.0431 70 H29 -1.5140 -7.9407 -1.3570 H 1 noname 0.0431 71 H30 -1.3678 -7.4520 2.1268 H 1 noname 0.0481 72 H31 -2.6565 -8.2289 0.9868 H 1 noname 0.0481 73 H32 -3.3051 -8.6997 3.6040 H 1 noname 0.0626 74 H33 -0.1681 -10.4754 1.2678 H 1 noname 0.0626 75 H34 -3.3691 -10.7141 5.0491 H 1 noname 0.0622 76 H35 -0.2322 -12.4898 2.7130 H 1 noname 0.0622 77 H36 -1.8327 -12.6092 4.6036 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 10 1 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 21 1 23 18 20 1 24 19 22 1 25 19 23 1 26 20 24 1 27 21 25 1 28 21 26 1 29 22 27 1 30 23 28 1 31 24 25 2 32 26 29 1 33 26 30 1 34 27 31 1 35 28 31 1 36 29 32 1 37 30 33 1 38 32 34 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 2 43 36 38 1 44 37 39 1 45 38 40 2 46 39 41 2 47 40 41 1 48 3 42 1 49 4 43 1 50 6 44 1 51 7 45 1 52 8 46 1 53 9 47 1 54 9 48 1 55 10 49 1 56 10 50 1 57 11 51 1 58 12 52 1 59 22 53 1 60 22 54 1 61 23 55 1 62 23 56 1 63 24 57 1 64 26 58 1 65 27 59 1 66 27 60 1 67 28 61 1 68 28 62 1 69 29 63 1 70 29 64 1 71 30 65 1 72 30 66 1 73 32 67 1 74 32 68 1 75 33 69 1 76 33 70 1 77 35 71 1 78 35 72 1 79 37 73 1 80 38 74 1 81 39 75 1 82 40 76 1 83 41 77 1 @SUBSTRUCTURE 1 noname 1