@MOLECULE DB04353 97 99 1 SMALL USER_CHARGES @ATOM 1 O1 -12.3178 -0.7723 3.5165 O.2 1 noname -0.2900 2 C1 -11.8082 0.1182 4.2306 C.2 1 noname 0.1512 3 C2 -11.5506 1.4427 3.6728 C.3 1 noname 0.1172 4 C3 -11.4707 -0.1661 5.6223 C.3 1 noname 0.0190 5 N1 -10.2866 1.4744 3.1324 N.2 1 noname -0.1753 6 C4 -12.5795 1.7456 2.5818 C.3 1 noname 0.0020 7 C5 -11.8393 -1.6142 5.9508 C.3 1 noname 0.0340 8 C6 -9.4240 2.3017 3.5765 C.2 1 noname 0.0349 9 C7 -12.3219 3.0700 2.0240 C.2 1 noname -0.0539 10 C8 -11.5087 -1.8927 7.3139 C.2 1 noname 0.0228 11 C9 -11.0604 -2.5594 5.0338 C.3 1 noname -0.0170 12 O2 -8.2106 2.3322 3.0576 O.3 1 noname -0.2121 13 O3 -9.7443 3.1276 4.5550 O.3 1 noname -0.2265 14 C10 -11.4698 3.2118 0.9350 C.2 1 noname -0.0565 15 C11 -12.9286 4.1892 2.5821 C.2 1 noname -0.0565 16 O4 -10.3129 -2.3599 7.6209 O.3 1 noname -0.2640 17 N2 -12.3690 -1.6898 8.2328 N.2 1 noname -0.2220 18 C12 -11.4121 -3.9412 5.3474 C.2 1 noname -0.0546 19 C13 -7.3689 1.4371 3.7694 C.3 1 noname 0.0703 20 C14 -11.2245 4.4727 0.4040 C.2 1 noname -0.0604 21 C15 -12.6833 5.4502 2.0511 C.2 1 noname -0.0604 22 C16 -12.0512 -1.9575 9.5435 C.3 1 noname 0.1166 23 C17 -10.8270 -4.9850 4.6400 C.2 1 noname -0.0570 24 C18 -12.3321 -4.2131 6.3533 C.2 1 noname -0.0570 25 C19 -5.9625 1.4724 3.1680 C.3 1 noname -0.0357 26 C20 -7.3056 1.8564 5.2394 C.3 1 noname -0.0357 27 C21 -7.9315 0.0179 3.6676 C.3 1 noname -0.0357 28 C22 -11.8312 5.5919 0.9621 C.2 1 noname -0.0616 29 C23 -13.1713 -1.6510 10.3779 C.2 1 noname 0.0339 30 C24 -10.8537 -1.1024 9.9628 C.3 1 noname -0.0152 31 C25 -11.1619 -6.3006 4.9385 C.2 1 noname -0.0605 32 C26 -12.6670 -5.5288 6.6518 C.2 1 noname -0.0605 33 O5 -13.6529 -0.4224 10.4111 O.3 1 noname -0.2582 34 N3 -13.7049 -2.5643 11.0897 N.2 1 noname -0.2139 35 C27 -10.5000 -1.4003 11.4213 C.3 1 noname 0.0138 36 C28 -12.0819 -6.5725 5.9444 C.2 1 noname -0.0616 37 C29 -14.7820 -2.2696 11.8919 C.3 1 noname 0.1200 38 C30 -9.3809 -0.6011 11.8132 C.2 1 noname 0.0111 39 C31 -14.4097 -1.2660 12.8401 C.2 1 noname 0.0243 40 C32 -15.2262 -3.5320 12.6334 C.3 1 noname 0.0026 41 O6 -8.9004 -0.6942 13.0391 O.3 1 noname -0.2669 42 N4 -8.8472 0.2015 10.9785 N.2 1 noname -0.2439 43 O7 -15.3136 -0.4163 13.2911 O.3 1 noname -0.2600 44 N5 -13.2046 -1.1918 13.2498 N.2 1 noname -0.2345 45 C33 -15.6064 -4.5567 11.6654 C.2 1 noname -0.0538 46 C34 -16.0473 -5.7992 12.1056 C.2 1 noname -0.0565 47 C35 -15.5275 -4.2896 10.3036 C.2 1 noname -0.0565 48 C36 -16.4092 -6.7748 11.1839 C.2 1 noname -0.0604 49 C37 -15.8895 -5.2652 9.3819 C.2 1 noname -0.0604 50 C38 -16.3303 -6.5077 9.8221 C.2 1 noname -0.0616 51 H1 -11.5336 2.1813 4.4742 H 1 noname 0.0638 52 H2 -10.3865 -0.0785 5.6917 H 1 noname 0.0355 53 H3 -12.1094 0.4808 6.2238 H 1 noname 0.0355 54 H4 -12.4135 1.0401 1.7677 H 1 noname 0.0342 55 H5 -13.5575 1.8065 3.0593 H 1 noname 0.0342 56 H6 -12.9136 -1.7774 5.8654 H 1 noname 0.0397 57 H7 -11.4045 -2.3865 4.0141 H 1 noname 0.0323 58 H8 -10.0029 -2.4567 5.2770 H 1 noname 0.0323 59 H9 -9.9982 2.6218 5.3305 H 1 noname 0.2220 60 H10 -10.9941 2.3342 0.4974 H 1 noname 0.0625 61 H11 -13.5967 4.0781 3.4361 H 1 noname 0.0625 62 H12 -10.2191 -2.3965 8.5756 H 1 noname 0.2195 63 H13 -10.5564 4.5839 -0.4500 H 1 noname 0.0622 64 H14 -13.1590 6.3278 2.4887 H 1 noname 0.0622 65 H15 -11.8704 -3.0316 9.5863 H 1 noname 0.0641 66 H16 -10.1056 -4.7717 3.8512 H 1 noname 0.0625 67 H17 -12.7909 -3.3947 6.9080 H 1 noname 0.0625 68 H18 -5.2247 1.4909 3.9702 H 1 noname 0.0259 69 H19 -5.8080 0.5860 2.5527 H 1 noname 0.0259 70 H20 -5.8527 2.3654 2.5527 H 1 noname 0.0259 71 H21 -7.2785 0.9677 5.8699 H 1 noname 0.0259 72 H22 -6.4075 2.4501 5.4096 H 1 noname 0.0259 73 H23 -8.1858 2.4501 5.4861 H 1 noname 0.0259 74 H24 -8.0904 -0.3826 4.6688 H 1 noname 0.0259 75 H25 -8.8799 0.0407 3.1308 H 1 noname 0.0259 76 H26 -7.2252 -0.6153 3.1308 H 1 noname 0.0259 77 H27 -11.6389 6.5807 0.5457 H 1 noname 0.0622 78 H28 -10.0066 -1.4302 9.3603 H 1 noname 0.0298 79 H29 -11.1803 -0.0632 9.9243 H 1 noname 0.0298 80 H30 -10.7031 -7.1190 4.3837 H 1 noname 0.0622 81 H31 -13.3884 -5.7420 7.4406 H 1 noname 0.0622 82 H32 -13.7613 -0.1458 11.3240 H 1 noname 0.2196 83 H33 -11.3307 -1.0663 12.0430 H 1 noname 0.0354 84 H34 -10.1570 -2.4333 11.4790 H 1 noname 0.0354 85 H35 -12.3445 -7.6042 6.1784 H 1 noname 0.0622 86 H36 -15.5373 -1.8536 11.2251 H 1 noname 0.0645 87 H37 -14.3581 -3.9261 13.1618 H 1 noname 0.0342 88 H38 -16.1348 -3.2879 13.1840 H 1 noname 0.0342 89 H39 -8.8072 -1.6196 13.2768 H 1 noname 0.2195 90 H40 -8.3611 0.9325 11.4780 H 1 noname 0.1895 91 H41 -15.3073 -0.4222 14.2511 H 1 noname 0.2196 92 H42 -13.1918 -1.1910 14.2597 H 1 noname 0.1895 93 H43 -16.1091 -6.0086 13.1735 H 1 noname 0.0625 94 H44 -15.1818 -3.3152 9.9584 H 1 noname 0.0625 95 H45 -16.7549 -7.7492 11.5291 H 1 noname 0.0622 96 H46 -15.8276 -5.0558 8.3140 H 1 noname 0.0622 97 H47 -16.6142 -7.2727 9.0994 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 7 4 1 7 5 8 2 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 9 15 1 15 10 16 1 16 10 17 2 17 11 18 1 18 12 19 1 19 14 20 1 20 15 21 2 21 22 17 1 22 18 23 2 23 18 24 1 24 19 25 1 25 19 26 1 26 19 27 1 27 20 28 2 28 21 28 1 29 22 29 1 30 22 30 1 31 23 31 1 32 24 32 2 33 29 33 1 34 29 34 2 35 30 35 1 36 31 36 2 37 32 36 1 38 37 34 1 39 35 38 1 40 37 39 1 41 37 40 1 42 38 41 1 43 38 42 2 44 39 43 1 45 39 44 2 46 40 45 1 47 45 46 2 48 45 47 1 49 46 48 1 50 47 49 2 51 48 50 2 52 49 50 1 53 3 51 1 54 4 52 1 55 4 53 1 56 6 54 1 57 6 55 1 58 7 56 1 59 11 57 1 60 11 58 1 61 13 59 1 62 14 60 1 63 15 61 1 64 16 62 1 65 20 63 1 66 21 64 1 67 22 65 1 68 23 66 1 69 24 67 1 70 25 68 1 71 25 69 1 72 25 70 1 73 26 71 1 74 26 72 1 75 26 73 1 76 27 74 1 77 27 75 1 78 27 76 1 79 28 77 1 80 30 78 1 81 30 79 1 82 31 80 1 83 32 81 1 84 33 82 1 85 35 83 1 86 35 84 1 87 36 85 1 88 37 86 1 89 40 87 1 90 40 88 1 91 41 89 1 92 42 90 1 93 43 91 1 94 44 92 1 95 46 93 1 96 47 94 1 97 48 95 1 98 49 96 1 99 50 97 1 @SUBSTRUCTURE 1 noname 1