@MOLECULE 178467 86 92 1 SMALL USER_CHARGES @ATOM 1 F1 5.6268 8.6593 0.2871 F 1 noname -0.1579 2 C1 5.8474 8.2458 1.5008 C.2 1 noname 0.0542 3 C2 5.5621 6.9076 1.8877 C.2 1 noname 0.0417 4 C3 6.3788 9.1085 2.4830 C.2 1 noname 0.0296 5 N1 5.0131 6.2103 0.8653 N.3 1 noname -0.1113 6 C4 5.8142 6.3815 3.2046 C.2 1 noname -0.0111 7 C5 6.6103 8.6548 3.8314 C.2 1 noname -0.0137 8 C6 4.2567 5.0208 0.9498 C.2 1 noname 0.1223 9 C7 6.3425 7.2739 4.1767 C.2 1 noname -0.0241 10 C8 7.1296 9.5874 4.8117 C.2 1 noname 0.0740 11 O1 3.5642 4.7161 1.9448 O.2 1 noname -0.2541 12 N2 4.3611 4.2044 -0.2089 N.3 1 noname -0.1242 13 N3 7.6768 9.0291 5.9422 N.2 1 noname -0.2345 14 C9 7.1753 11.0268 4.7335 C.2 1 noname 0.0432 15 C10 4.1156 2.8733 -0.1438 C.2 1 noname -0.0214 16 C11 8.2696 9.7439 6.9235 C.2 1 noname 0.1043 17 C12 6.6240 11.9072 3.6808 C.2 1 noname 0.0385 18 C13 7.8427 11.7305 5.7653 C.2 1 noname 0.1077 19 C14 4.8768 2.0031 0.6971 C.2 1 noname 0.0192 20 C15 3.0145 2.3828 -0.8994 C.2 1 noname -0.0181 21 N4 8.3507 11.0733 6.7966 N.2 1 noname -0.2057 22 N5 8.8032 9.2350 8.0404 N.3 1 noname -0.0512 23 O2 5.4049 12.0348 3.4359 O.2 1 noname -0.2883 24 N6 7.7032 12.6201 2.9522 N.3 1 noname -0.0608 25 O3 8.0610 13.0708 5.8961 O.3 1 noname -0.2253 26 N7 4.4276 0.7172 0.8161 N.2 1 noname -0.2571 27 C16 2.5795 1.0454 -0.7619 C.2 1 noname -0.0254 28 C17 9.8525 8.2570 7.9388 C.3 1 noname 0.0380 29 C18 8.4827 9.8745 9.2917 C.3 1 noname 0.0299 30 C19 8.2357 13.8393 3.6133 C.3 1 noname 0.0353 31 C20 8.1926 12.1680 1.7095 C.3 1 noname 0.0034 32 C21 8.9938 13.5651 4.9308 C.3 1 noname 0.0843 33 C22 3.3145 0.2355 0.1614 C.2 1 noname 0.0254 34 C23 10.9608 8.4499 9.0534 C.3 1 noname 0.0625 35 C24 10.4997 8.3453 6.5553 C.3 1 noname -0.0468 36 C25 9.8021 10.5791 9.7580 C.3 1 noname 0.0600 37 C26 9.3580 11.2039 1.9405 C.3 1 noname -0.0519 38 C27 9.6152 14.8665 5.4420 C.3 1 noname -0.0342 39 C28 10.0272 12.4688 4.6645 C.3 1 noname -0.0342 40 N8 2.8575 -1.0104 0.4871 N.3 1 noname -0.0947 41 O4 11.0288 9.7685 9.6975 O.3 1 noname -0.3783 42 C29 2.2983 -1.3037 1.7762 C.3 1 noname 0.0419 43 C30 2.5741 -2.0801 -0.4272 C.3 1 noname 0.0313 44 C31 2.9524 -2.4988 2.4983 C.3 1 noname 0.0632 45 C32 0.9630 -1.8870 1.3714 C.3 1 noname -0.0071 46 C33 1.7505 -2.9280 0.5784 C.3 1 noname 0.0724 47 O5 2.5893 -3.5545 1.5787 O.3 1 noname -0.3750 48 H1 6.6126 10.1342 2.1976 H 1 noname 0.0660 49 H2 5.1835 6.6148 -0.0444 H 1 noname 0.1386 50 H3 5.6116 5.3408 3.4576 H 1 noname 0.0640 51 H4 6.5413 6.9013 5.1815 H 1 noname 0.0630 52 H5 4.6185 4.5831 -1.1092 H 1 noname 0.1385 53 H6 5.7747 2.3115 1.2325 H 1 noname 0.0857 54 H7 2.4956 3.0424 -1.5950 H 1 noname 0.0641 55 H8 1.7321 0.6633 -1.3311 H 1 noname 0.0656 56 H9 9.3227 7.3127 8.0642 H 1 noname 0.0493 57 H10 7.7382 10.6368 9.0624 H 1 noname 0.0459 58 H11 8.2448 9.0732 9.9913 H 1 noname 0.0459 59 H12 8.9672 14.2432 2.9134 H 1 noname 0.0465 60 H13 7.3548 14.4239 3.8787 H 1 noname 0.0465 61 H14 7.3715 11.6076 1.2626 H 1 noname 0.0433 62 H15 8.5805 13.0567 1.2116 H 1 noname 0.0433 63 H16 10.7030 7.7773 9.8716 H 1 noname 0.0582 64 H17 11.9259 8.3572 8.5552 H 1 noname 0.0582 65 H18 10.6786 7.3403 6.1730 H 1 noname 0.0247 66 H19 9.8347 8.8793 5.8764 H 1 noname 0.0247 67 H20 11.4470 8.8793 6.6307 H 1 noname 0.0247 68 H21 9.9866 11.3905 9.0541 H 1 noname 0.0580 69 H22 9.6805 10.7954 10.8194 H 1 noname 0.0580 70 H23 9.5151 11.0739 3.0113 H 1 noname 0.0243 71 H24 9.1272 10.2398 1.4874 H 1 noname 0.0243 72 H25 10.2618 11.6112 1.4874 H 1 noname 0.0243 73 H26 9.6148 14.8657 6.5320 H 1 noname 0.0260 74 H27 10.6398 14.9469 5.0791 H 1 noname 0.0260 75 H28 9.0336 15.7139 5.0791 H 1 noname 0.0260 76 H29 10.3953 12.0783 5.6133 H 1 noname 0.0260 77 H30 9.5636 11.6631 4.0953 H 1 noname 0.0260 78 H31 10.8589 12.8840 4.0953 H 1 noname 0.0260 79 H32 2.3731 -0.3937 2.3716 H 1 noname 0.0496 80 H33 1.9327 -1.6984 -1.2215 H 1 noname 0.0462 81 H34 3.5091 -2.5823 -0.6757 H 1 noname 0.0462 82 H35 4.0370 -2.3925 2.4782 H 1 noname 0.0583 83 H36 2.4403 -2.6835 3.4427 H 1 noname 0.0583 84 H37 0.4554 -2.3377 2.2242 H 1 noname 0.0310 85 H38 0.4217 -1.2101 0.7103 H 1 noname 0.0310 86 H39 1.1980 -3.7252 0.0811 H 1 noname 0.0617 @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 42 40 1 47 40 43 1 48 42 44 1 49 42 45 1 50 46 43 1 51 44 47 1 52 45 46 1 53 46 47 1 54 4 48 1 55 5 49 1 56 6 50 1 57 9 51 1 58 12 52 1 59 19 53 1 60 20 54 1 61 27 55 1 62 28 56 1 63 29 57 1 64 29 58 1 65 30 59 1 66 30 60 1 67 31 61 1 68 31 62 1 69 34 63 1 70 34 64 1 71 35 65 1 72 35 66 1 73 35 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 37 72 1 79 38 73 1 80 38 74 1 81 38 75 1 82 39 76 1 83 39 77 1 84 39 78 1 85 42 79 1 86 43 80 1 87 43 81 1 88 44 82 1 89 44 83 1 90 45 84 1 91 45 85 1 92 46 86 1 @SUBSTRUCTURE 1 noname 1