@MOLECULE 121231161 79 80 1 SMALL USER_CHARGES @ATOM 1 O1 -7.4814 -0.4791 1.5485 O.2 1 noname -0.2901 2 O2 -5.5195 3.0636 1.0497 O.3 1 noname -0.2139 3 O3 -5.9514 3.9035 -0.9489 O.2 1 noname -0.2495 4 O4 -8.3009 -4.3514 2.3672 O.2 1 noname -0.2909 5 O5 -10.1825 4.2036 -2.4343 O.2 1 noname -0.2954 6 O6 -14.5315 -2.7783 4.8732 O.3 1 noname -0.2774 7 N1 -5.7900 0.4541 -0.3794 N.3 1 noname -0.2946 8 N2 -8.2979 -2.2518 0.4017 N.3 1 noname -0.0663 9 N3 -9.1829 2.3807 -3.3093 N.3 1 noname -0.0790 10 N4 -9.7974 -5.2090 1.0316 N.3 1 noname -0.0768 11 C1 -6.4138 -0.9179 -0.5019 C.3 1 noname 0.0822 12 C2 -5.2703 -1.9649 -0.4595 C.3 1 noname -0.0269 13 C3 -4.2450 -1.8939 -1.6115 C.3 1 noname -0.0451 14 C4 -6.6834 1.6264 -0.5636 C.3 1 noname 0.0955 15 C5 -7.4238 -1.2187 0.5435 C.2 1 noname 0.0492 16 C6 -7.2083 1.6660 -2.0279 C.3 1 noname -0.0150 17 C7 -3.1901 -2.9860 -1.4235 C.3 1 noname -0.0627 18 C8 -4.9627 -2.1024 -2.9466 C.3 1 noname -0.0627 19 C9 -9.3466 -2.5956 1.3244 C.3 1 noname 0.0917 20 C10 -8.7240 1.9212 -2.0501 C.3 1 noname 0.0047 21 C11 -10.7096 -2.0567 0.7963 C.3 1 noname -0.0035 22 C12 -6.0196 2.9020 -0.1945 C.2 1 noname 0.1438 23 C13 -9.2226 -4.0653 1.5556 C.2 1 noname 0.0453 24 C14 -11.8108 -2.0795 1.7842 C.2 1 noname -0.0652 25 C15 -10.0135 3.4446 -3.4159 C.2 1 noname 0.0394 26 C16 -12.7410 -3.1235 1.6744 C.2 1 noname -0.0470 27 C17 -11.9440 -1.1541 2.8564 C.2 1 noname -0.0470 28 C18 -10.7342 3.6340 -4.6962 C.3 1 noname 0.0463 29 C19 -13.5966 -3.4194 2.7566 C.2 1 noname -0.0295 30 C20 -12.9133 -1.3583 3.8533 C.2 1 noname -0.0295 31 C21 -13.6953 -2.5150 3.8458 C.2 1 noname -0.0003 32 C22 -10.7947 -5.3471 0.0273 C.3 1 noname -0.0088 33 C23 -11.8128 4.6566 -4.8727 C.2 1 noname -0.0512 34 C24 -12.4601 4.7109 -6.1374 C.2 1 noname -0.0548 35 C25 -12.2399 5.5802 -3.8774 C.2 1 noname -0.0548 36 C26 -13.4703 5.6660 -6.3929 C.2 1 noname -0.0599 37 C27 -13.2412 6.5337 -4.1295 C.2 1 noname -0.0599 38 C28 -13.8579 6.5801 -5.3895 C.2 1 noname -0.0615 39 C29 -15.8071 -2.2167 4.6013 C.3 1 noname 0.0423 40 H1 -6.9118 -1.0078 -1.4737 H 1 noname 0.0562 41 H2 -5.6966 -2.9670 -0.4138 H 1 noname 0.0290 42 H3 -4.7418 -1.8451 0.4862 H 1 noname 0.0290 43 H4 -3.7614 -0.9170 -1.6078 H 1 noname 0.0298 44 H5 -7.4887 1.5214 0.1681 H 1 noname 0.0574 45 H6 -5.3086 0.5305 0.5189 H 1 noname 0.1237 46 H7 -6.9926 0.7160 -2.5170 H 1 noname 0.0301 47 H8 -6.6784 2.4194 -2.6108 H 1 noname 0.0301 48 H9 -2.4662 -2.9358 -2.2369 H 1 noname 0.0233 49 H10 -3.6738 -3.9628 -1.4273 H 1 noname 0.0233 50 H11 -4.2389 -2.0523 -3.7600 H 1 noname 0.0233 51 H12 -5.7142 -1.3244 -3.0805 H 1 noname 0.0233 52 H13 -5.4464 -3.0792 -2.9503 H 1 noname 0.0233 53 H14 -2.6788 -2.8374 -0.4724 H 1 noname 0.0233 54 H15 -9.1716 -2.0852 2.2874 H 1 noname 0.0569 55 H16 -8.2043 -2.8299 -0.3734 H 1 noname 0.1319 56 H17 -9.2507 1.0049 -1.7837 H 1 noname 0.0433 57 H18 -9.0146 2.6727 -1.3160 H 1 noname 0.0433 58 H19 -11.0043 -2.6196 -0.0894 H 1 noname 0.0337 59 H20 -10.5180 -1.0044 0.5862 H 1 noname 0.0337 60 H21 -8.9379 1.8774 -4.1000 H 1 noname 0.1309 61 H22 -9.4710 -6.0425 1.4054 H 1 noname 0.1306 62 H23 -12.7726 -3.6877 0.8115 H 1 noname 0.0626 63 H24 -11.3546 -0.3545 2.9178 H 1 noname 0.0626 64 H25 -4.7805 3.6885 1.2035 H 1 noname 0.2213 65 H26 -11.0851 2.6690 -5.0619 H 1 noname 0.0411 66 H27 -9.9880 3.8051 -5.4721 H 1 noname 0.0411 67 H28 -14.1163 -4.2939 2.7871 H 1 noname 0.0650 68 H29 -13.0245 -0.6751 4.6154 H 1 noname 0.0650 69 H30 -11.6609 -5.8613 0.4437 H 1 noname 0.0396 70 H31 -11.0933 -4.3602 -0.3263 H 1 noname 0.0396 71 H32 -10.3943 -5.9255 -0.8053 H 1 noname 0.0396 72 H33 -12.2063 4.0587 -6.8909 H 1 noname 0.0625 73 H34 -11.8568 5.6146 -2.9375 H 1 noname 0.0625 74 H35 -13.9237 5.6994 -7.3098 H 1 noname 0.0622 75 H36 -13.5105 7.1893 -3.3873 H 1 noname 0.0622 76 H37 -14.5852 7.2796 -5.5657 H 1 noname 0.0622 77 H38 -16.4819 -2.4292 5.4304 H 1 noname 0.0535 78 H39 -16.2080 -2.6518 3.6858 H 1 noname 0.0535 79 H40 -15.7104 -1.1379 4.4788 H 1 noname 0.0535 @BOND 1 1 15 2 2 2 22 1 3 2 64 1 4 3 22 2 5 4 23 2 6 5 25 2 7 6 31 1 8 6 39 1 9 11 7 1 10 14 7 1 11 7 45 1 12 8 15 1 13 19 8 1 14 8 55 1 15 9 20 1 16 9 25 1 17 9 60 1 18 10 23 1 19 10 32 1 20 10 61 1 21 11 12 1 22 11 15 1 23 11 40 1 24 12 13 1 25 12 41 1 26 12 42 1 27 13 17 1 28 13 18 1 29 13 43 1 30 14 16 1 31 14 22 1 32 14 44 1 33 16 20 1 34 16 46 1 35 16 47 1 36 17 48 1 37 17 49 1 38 17 53 1 39 18 50 1 40 18 51 1 41 18 52 1 42 19 21 1 43 19 23 1 44 19 54 1 45 20 56 1 46 20 57 1 47 21 24 1 48 21 58 1 49 21 59 1 50 24 26 2 51 24 27 1 52 25 28 1 53 26 29 1 54 26 62 1 55 27 30 2 56 27 63 1 57 28 33 1 58 28 65 1 59 28 66 1 60 29 31 2 61 29 67 1 62 30 31 1 63 30 68 1 64 32 69 1 65 32 70 1 66 32 71 1 67 33 34 2 68 33 35 1 69 34 36 1 70 34 72 1 71 35 37 2 72 35 73 1 73 36 38 2 74 36 74 1 75 37 38 1 76 37 75 1 77 38 76 1 78 39 77 1 79 39 78 1 80 39 79 1 @SUBSTRUCTURE 1 noname 1