@MOLECULE 178442 86 91 1 SMALL USER_CHARGES @ATOM 1 F1 6.0184 -1.8158 -1.1531 F 1 noname -0.1579 2 C1 4.7775 -1.8580 -1.5419 C.2 1 noname 0.0542 3 C2 4.3491 -2.7641 -2.5837 C.2 1 noname 0.0417 4 C3 3.8005 -1.0211 -0.9621 C.2 1 noname 0.0296 5 N1 5.0884 -3.7034 -3.2111 N.3 1 noname -0.1114 6 C4 3.0286 -2.8210 -3.0865 C.2 1 noname -0.0111 7 C5 2.4469 -1.0846 -1.4549 C.2 1 noname -0.0137 8 C6 6.0943 -4.3581 -2.5067 C.2 1 noname 0.1213 9 C7 2.0670 -1.9679 -2.5164 C.2 1 noname -0.0241 10 C8 1.4759 -0.2143 -0.8957 C.2 1 noname 0.0740 11 O1 6.1014 -4.1321 -1.2773 O.2 1 noname -0.2542 12 N2 7.1117 -5.2384 -2.9513 N.3 1 noname -0.1325 13 N3 1.9508 1.0049 -0.5505 N.2 1 noname -0.2345 14 C9 0.1067 -0.4862 -0.6199 C.2 1 noname 0.0432 15 C10 8.1002 -5.6355 -2.0695 C.2 1 noname -0.0524 16 C11 1.2548 1.9715 0.0733 C.2 1 noname 0.1043 17 C12 -0.5661 -1.7736 -0.9455 C.2 1 noname 0.0385 18 C13 -0.6295 0.5213 0.0611 C.2 1 noname 0.1077 19 C14 9.0862 -6.5568 -2.5551 C.2 1 noname -0.0356 20 C15 8.1437 -5.1565 -0.7003 C.2 1 noname -0.0356 21 N4 -0.0453 1.7125 0.3650 N.2 1 noname -0.2057 22 N5 1.9475 3.0823 0.4808 N.3 1 noname -0.0512 23 O2 -0.8313 -2.1690 -2.1012 O.2 1 noname -0.2883 24 N6 -0.8744 -2.5145 0.2894 N.3 1 noname -0.0608 25 O3 -1.9341 0.3602 0.4625 O.3 1 noname -0.2253 26 C16 10.1193 -6.9848 -1.6579 C.2 1 noname -0.0583 27 C17 9.1309 -5.5744 0.1892 C.2 1 noname -0.0583 28 C18 1.9364 3.5865 1.8740 C.3 1 noname 0.0380 29 C19 2.7791 3.7110 -0.5369 C.3 1 noname 0.0299 30 C20 -2.1330 -2.0709 0.9278 C.3 1 noname 0.0353 31 C21 -0.0562 -3.5388 0.8086 C.3 1 noname 0.0034 32 C22 -2.1038 -0.6296 1.5016 C.3 1 noname 0.0843 33 C23 10.1312 -6.4770 -0.2956 C.2 1 noname -0.0307 34 C24 3.2949 4.2596 2.2465 C.3 1 noname 0.0625 35 C25 1.7085 2.5915 3.0391 C.3 1 noname -0.0468 36 C26 4.2471 3.6919 -0.0209 C.3 1 noname 0.0600 37 C27 0.9734 -2.9337 1.7649 C.3 1 noname -0.0519 38 C28 -3.4046 -0.3558 2.2592 C.3 1 noname -0.0342 39 C29 -0.8768 -0.5365 2.4108 C.3 1 noname -0.0342 40 N7 11.1101 -6.8368 0.6289 N.3 1 noname -0.1327 41 O4 4.3986 3.7554 1.4337 O.3 1 noname -0.3783 42 C30 11.2778 -8.2345 1.0090 C.3 1 noname 0.0267 43 C31 11.8601 -5.8661 1.4214 C.3 1 noname 0.0267 44 C32 11.4368 -8.4988 2.5626 C.3 1 noname 0.0599 45 C33 11.5257 -6.0073 2.9498 C.3 1 noname 0.0599 46 O5 11.1844 -7.3432 3.4128 O.3 1 noname -0.3786 47 H1 4.0835 -0.3443 -0.1559 H 1 noname 0.0660 48 H2 4.8944 -3.9105 -4.1804 H 1 noname 0.1386 49 H3 2.7592 -3.5041 -3.8920 H 1 noname 0.0640 50 H4 1.0437 -1.9910 -2.8913 H 1 noname 0.0630 51 H5 7.1324 -5.5841 -3.9001 H 1 noname 0.1385 52 H6 9.0512 -6.9229 -3.5812 H 1 noname 0.0639 53 H7 7.4023 -4.4519 -0.3235 H 1 noname 0.0639 54 H8 10.8811 -7.6829 -2.0049 H 1 noname 0.0639 55 H9 9.1211 -5.2118 1.2171 H 1 noname 0.0639 56 H10 1.0580 4.2222 1.7630 H 1 noname 0.0493 57 H11 2.7177 3.0693 -1.4159 H 1 noname 0.0459 58 H12 2.4514 4.7489 -0.5959 H 1 noname 0.0459 59 H13 -2.8654 -2.0682 0.1205 H 1 noname 0.0465 60 H14 -2.2616 -2.7405 1.7782 H 1 noname 0.0465 61 H15 -0.7244 -4.1762 1.3877 H 1 noname 0.0433 62 H16 0.4764 -3.9460 -0.0508 H 1 noname 0.0433 63 H17 3.2165 5.3163 1.9907 H 1 noname 0.0582 64 H18 3.5375 3.9624 3.2667 H 1 noname 0.0582 65 H19 1.7818 1.5705 2.6646 H 1 noname 0.0247 66 H20 2.4651 2.7519 3.8072 H 1 noname 0.0247 67 H21 0.7182 2.7519 3.4655 H 1 noname 0.0247 68 H22 4.6626 2.7216 -0.2929 H 1 noname 0.0580 69 H23 4.7181 4.6066 -0.3809 H 1 noname 0.0580 70 H24 0.6642 -3.1154 2.7942 H 1 noname 0.0243 71 H25 1.9458 -3.3945 1.5909 H 1 noname 0.0243 72 H26 1.0439 -1.8600 1.5909 H 1 noname 0.0243 73 H27 -3.2155 -0.3956 3.3319 H 1 noname 0.0260 74 H28 -3.7791 0.6325 1.9927 H 1 noname 0.0260 75 H29 -4.1457 -1.1093 1.9927 H 1 noname 0.0260 76 H30 -1.1943 -0.5606 3.4532 H 1 noname 0.0260 77 H31 -0.2135 -1.3787 2.2134 H 1 noname 0.0260 78 H32 -0.3483 0.3962 2.2134 H 1 noname 0.0260 79 H33 10.3446 -8.7036 0.6973 H 1 noname 0.0458 80 H34 12.2169 -8.5226 0.5365 H 1 noname 0.0458 81 H35 12.9073 -6.1356 1.2844 H 1 noname 0.0458 82 H36 11.5005 -4.8913 1.0917 H 1 noname 0.0458 83 H37 10.6618 -9.2095 2.8497 H 1 noname 0.0579 84 H38 12.4857 -8.7335 2.7440 H 1 noname 0.0579 85 H39 12.4385 -5.7696 3.4961 H 1 noname 0.0579 86 H40 10.6177 -5.4316 3.1291 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 36 41 1 46 40 42 1 47 40 43 1 48 42 44 1 49 43 45 1 50 44 46 1 51 45 46 1 52 4 47 1 53 5 48 1 54 6 49 1 55 9 50 1 56 12 51 1 57 19 52 1 58 20 53 1 59 26 54 1 60 27 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 72 35 67 1 73 36 68 1 74 36 69 1 75 37 70 1 76 37 71 1 77 37 72 1 78 38 73 1 79 38 74 1 80 38 75 1 81 39 76 1 82 39 77 1 83 39 78 1 84 42 79 1 85 42 80 1 86 43 81 1 87 43 82 1 88 44 83 1 89 44 84 1 90 45 85 1 91 45 86 1 @SUBSTRUCTURE 1 noname 1