@MOLECULE DB04423 85 92 1 SMALL USER_CHARGES @ATOM 1 Co1 0.3609 -0.2863 -0.2297 Co 1 noname -0.0118 2 N1 0.2735 1.6869 -0.6887 N.3 1 noname -0.0793 3 N2 -0.3445 -1.8880 0.8752 N.3 1 noname -0.0793 4 N3 1.8177 -0.0025 1.1810 N.3 1 noname -0.0793 5 N4 -1.0903 -0.6575 -1.5527 N.3 1 noname -0.0793 6 C1 1.0399 2.5843 -0.0446 C.2 1 noname -0.0849 7 C2 -0.6316 2.2241 -1.4693 C.2 1 noname -0.1049 8 C3 -1.4799 -2.5044 0.6679 C.2 1 noname -0.0849 9 C4 0.2099 -2.3324 2.0140 C.2 1 noname -0.1049 10 C5 2.2461 -0.9420 2.0373 C.2 1 noname -0.0849 11 C6 2.5844 1.0933 1.2191 C.2 1 noname -0.1049 12 C7 -1.4466 0.1565 -2.5375 C.2 1 noname -0.0849 13 C8 -1.7963 -1.7857 -1.6472 C.2 1 noname -0.1049 14 C9 0.4262 3.8175 -0.2500 C.2 1 noname -0.0281 15 C10 2.2321 2.3064 0.6044 C.2 1 noname -0.0381 16 C11 -0.6095 3.5596 -1.1680 C.2 1 noname -0.0325 17 C12 -1.3644 1.5401 -2.3824 C.2 1 noname -0.0381 18 C13 -1.8690 -3.1275 1.8132 C.2 1 noname -0.0281 19 C14 -2.0793 -2.5760 -0.5360 C.2 1 noname -0.0381 20 C15 -0.7775 -3.0602 2.6875 C.2 1 noname -0.0325 21 C16 1.5158 -2.0836 2.3902 C.2 1 noname -0.0381 22 C17 3.4917 -0.5269 2.5045 C.2 1 noname -0.0281 23 C18 3.7044 0.7617 1.9881 C.2 1 noname -0.0325 24 C19 -2.1701 -0.5824 -3.4694 C.2 1 noname -0.0281 25 C20 -2.3940 -1.8464 -2.9043 C.2 1 noname -0.0325 26 C21 0.7798 5.0985 0.3548 C.3 1 noname -0.0164 27 C22 -1.5199 4.5618 -1.7145 C.3 1 noname 0.0088 28 C23 -3.1660 -3.7434 2.0777 C.3 1 noname -0.0164 29 C24 -0.6878 -3.6324 4.0278 C.3 1 noname 0.0088 30 C25 4.3983 -1.2837 3.3629 C.3 1 noname -0.0164 31 C26 4.8782 1.6003 2.2126 C.3 1 noname 0.0088 32 C27 -2.6118 -0.1281 -4.7847 C.3 1 noname -0.0164 33 C28 -3.0984 -2.9770 -3.5018 C.3 1 noname 0.0088 34 C29 0.0009 5.2789 1.6592 C.3 1 noname 0.0376 35 C30 -4.1096 -2.7039 2.6859 C.3 1 noname 0.0376 36 C31 4.0873 -0.9770 4.8292 C.3 1 noname 0.0376 37 C32 -3.9984 0.5076 -4.6656 C.3 1 noname 0.0376 38 C33 0.3545 6.5599 2.2640 C.2 1 noname 0.1349 39 C34 -5.4067 -3.3198 2.9504 C.2 1 noname 0.1349 40 C35 4.9939 -1.7338 5.6876 C.2 1 noname 0.1349 41 C36 -4.4401 0.9619 -5.9809 C.2 1 noname 0.1349 42 O1 -0.1713 6.9079 3.3433 O.2 1 noname -0.2558 43 O2 1.2495 7.3685 1.6576 O.3 1 noname -0.2188 44 O3 -6.3301 -2.6419 3.4508 O.2 1 noname -0.2558 45 O4 -5.6088 -4.6214 2.6546 O.3 1 noname -0.2188 46 O5 4.9110 -1.6292 6.9305 O.2 1 noname -0.2558 47 O6 5.9219 -2.5465 5.1391 O.3 1 noname -0.2188 48 O7 -5.5540 1.5143 -6.1098 O.2 1 noname -0.2558 49 O8 -3.6455 0.7854 -7.0580 O.3 1 noname -0.2188 50 H1 2.9601 3.1170 0.6341 H 1 noname 0.0661 51 H2 -1.9459 2.1653 -3.0599 H 1 noname 0.0661 52 H3 -2.8570 -3.3354 -0.6177 H 1 noname 0.0661 53 H4 2.0029 -2.8389 3.0070 H 1 noname 0.0661 54 H5 1.8372 5.0278 0.6098 H 1 noname 0.0322 55 H6 0.4372 5.8636 -0.3418 H 1 noname 0.0322 56 H7 -2.0051 5.0959 -0.8976 H 1 noname 0.0280 57 H8 -0.9583 5.2672 -2.3270 H 1 noname 0.0280 58 H9 -2.2758 4.0704 -2.3270 H 1 noname 0.0280 59 H10 -3.5687 -4.0239 1.1044 H 1 noname 0.0322 60 H11 -2.9864 -4.5075 2.8340 H 1 noname 0.0322 61 H12 -0.6924 -4.7202 3.9595 H 1 noname 0.0280 62 H13 0.2359 -3.3021 4.5028 H 1 noname 0.0280 63 H14 -1.5400 -3.3021 4.6216 H 1 noname 0.0280 64 H15 4.1671 -2.3348 3.1902 H 1 noname 0.0322 65 H16 5.3979 -0.9038 3.1519 H 1 noname 0.0322 66 H17 5.0418 1.7171 3.2839 H 1 noname 0.0280 67 H18 5.7520 1.1308 1.7607 H 1 noname 0.0280 68 H19 4.7173 2.5791 1.7607 H 1 noname 0.0280 69 H20 -1.9146 0.6558 -5.0808 H 1 noname 0.0322 70 H21 -2.7126 -1.0263 -5.3939 H 1 noname 0.0322 71 H22 -3.4961 -3.6154 -2.7129 H 1 noname 0.0280 72 H23 -3.9178 -2.6093 -4.1193 H 1 noname 0.0280 73 H24 -2.4071 -3.5505 -4.1193 H 1 noname 0.0280 74 H25 -1.0565 5.3496 1.4042 H 1 noname 0.0376 75 H26 0.3435 4.5138 2.3558 H 1 noname 0.0376 76 H27 -3.7070 -2.4233 3.6592 H 1 noname 0.0376 77 H28 -4.2893 -1.9398 1.9296 H 1 noname 0.0376 78 H29 4.3185 0.0741 5.0019 H 1 noname 0.0376 79 H30 3.0877 -1.3569 5.0402 H 1 noname 0.0376 80 H31 -4.6955 -0.2763 -4.3695 H 1 noname 0.0376 81 H32 -3.8976 1.4058 -4.0565 H 1 noname 0.0376 82 H33 1.7633 7.8327 2.3225 H 1 noname 0.2213 83 H34 -5.6871 -5.1259 3.4675 H 1 noname 0.2213 84 H35 6.4185 -2.9815 5.8361 H 1 noname 0.2213 85 H36 -3.5274 -0.1538 -7.2180 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 2 15 7 16 1 16 7 17 2 17 8 18 1 18 8 19 2 19 9 20 1 20 9 21 2 21 10 22 2 22 10 21 1 23 11 23 2 24 11 15 1 25 12 24 2 26 12 17 1 27 13 25 2 28 13 19 1 29 14 26 1 30 14 16 2 31 16 27 1 32 18 28 1 33 18 20 2 34 20 29 1 35 22 30 1 36 22 23 1 37 23 31 1 38 24 32 1 39 24 25 1 40 25 33 1 41 26 34 1 42 28 35 1 43 30 36 1 44 32 37 1 45 34 38 1 46 35 39 1 47 36 40 1 48 37 41 1 49 38 42 2 50 38 43 1 51 39 44 2 52 39 45 1 53 40 46 2 54 40 47 1 55 41 48 2 56 41 49 1 57 15 50 1 58 17 51 1 59 19 52 1 60 21 53 1 61 26 54 1 62 26 55 1 63 27 56 1 64 27 57 1 65 27 58 1 66 28 59 1 67 28 60 1 68 29 61 1 69 29 62 1 70 29 63 1 71 30 64 1 72 30 65 1 73 31 66 1 74 31 67 1 75 31 68 1 76 32 69 1 77 32 70 1 78 33 71 1 79 33 72 1 80 33 73 1 81 34 74 1 82 34 75 1 83 35 76 1 84 35 77 1 85 36 78 1 86 36 79 1 87 37 80 1 88 37 81 1 89 43 82 1 90 45 83 1 91 47 84 1 92 49 85 1 @SUBSTRUCTURE 1 noname 1