@MOLECULE DB04759 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3033 -0.7759 0.8899 O.2 1 noname -0.2848 2 C1 -1.2395 -0.9020 0.2459 C.2 1 noname 0.0452 3 N1 -0.9410 -2.0735 -0.3320 N.3 1 noname -0.0651 4 C2 -0.3661 0.1731 0.1291 C.2 1 noname 0.0772 5 C3 -1.8269 -3.1641 -0.2136 C.3 1 noname 0.0282 6 N2 0.9936 -0.0659 0.0036 N.2 1 noname -0.1731 7 C4 -0.8875 1.5052 0.1408 C.2 1 noname 0.0810 8 C5 -1.2792 -4.3154 -0.9249 C.2 1 noname -0.0506 9 C6 1.9025 0.9645 -0.1153 C.2 1 noname 0.0802 10 C7 0.0738 2.5546 0.0162 C.2 1 noname 0.0772 11 C8 -1.9804 -5.5154 -0.9489 C.2 1 noname -0.0582 12 C9 -0.0567 -4.2117 -1.5781 C.2 1 noname -0.0617 13 N3 1.4192 2.2607 -0.1063 N.2 1 noname -0.1731 14 C10 -0.3462 3.8797 0.0182 C.2 1 noname 0.0452 15 C11 -1.4590 -6.6116 -1.6262 C.2 1 noname -0.0569 16 C12 0.4647 -5.3079 -2.2554 C.2 1 noname -0.0614 17 O2 -1.5616 4.1499 0.1287 O.2 1 noname -0.2848 18 N4 0.5518 4.8673 -0.0984 N.3 1 noname -0.0651 19 C13 -0.2365 -6.5078 -2.2794 C.2 1 noname -0.0663 20 C14 -2.1955 -7.8720 -1.6514 C.3 1 noname -0.0020 21 C15 0.1258 6.2114 -0.0964 C.3 1 noname 0.0282 22 C16 1.2841 7.0893 -0.2351 C.2 1 noname -0.0506 23 C17 1.1120 8.4684 -0.2589 C.2 1 noname -0.0582 24 C18 2.5589 6.5460 -0.3434 C.2 1 noname -0.0617 25 C19 2.2148 9.3042 -0.3910 C.2 1 noname -0.0569 26 C20 3.6617 7.3818 -0.4755 C.2 1 noname -0.0614 27 C21 3.4896 8.7609 -0.4993 C.2 1 noname -0.0663 28 C22 2.0341 10.7528 -0.4160 C.3 1 noname -0.0020 29 H1 -0.0718 -2.1330 -0.8430 H 1 noname 0.1317 30 H2 -1.8546 -3.4190 0.8458 H 1 noname 0.0483 31 H3 -2.7418 -2.8691 -0.7273 H 1 noname 0.0483 32 H4 -1.9538 1.7085 0.2387 H 1 noname 0.0671 33 H5 2.9688 0.7610 -0.2133 H 1 noname 0.1061 34 H6 -2.9391 -5.5968 -0.4367 H 1 noname 0.0628 35 H7 0.4932 -3.2707 -1.5593 H 1 noname 0.0626 36 H8 1.4234 -5.2265 -2.7676 H 1 noname 0.0622 37 H9 1.5235 4.6058 -0.1855 H 1 noname 0.1317 38 H10 0.1724 -7.3674 -2.8105 H 1 noname 0.0625 39 H11 -2.3877 -8.2009 -0.6302 H 1 noname 0.0279 40 H12 -3.1427 -7.7289 -2.1714 H 1 noname 0.0279 41 H13 -1.6059 -8.6270 -2.1714 H 1 noname 0.0279 42 H14 -0.4867 6.3371 -0.9893 H 1 noname 0.0483 43 H15 -0.3036 6.3923 0.8890 H 1 noname 0.0483 44 H16 0.1123 8.8945 -0.1740 H 1 noname 0.0628 45 H17 2.6939 5.4646 -0.3248 H 1 noname 0.0626 46 H18 4.6614 6.9558 -0.5604 H 1 noname 0.0622 47 H19 4.3544 9.4164 -0.6029 H 1 noname 0.0625 48 H20 1.9869 11.1307 0.6053 H 1 noname 0.0279 49 H21 2.8733 11.2147 -0.9360 H 1 noname 0.0279 50 H22 1.1070 10.9944 -0.9360 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 14 17 2 18 14 18 1 19 15 19 2 20 15 20 1 21 16 19 1 22 18 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 25 28 1 30 26 27 1 31 3 29 1 32 5 30 1 33 5 31 1 34 7 32 1 35 9 33 1 36 11 34 1 37 12 35 1 38 16 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 23 44 1 47 24 45 1 48 26 46 1 49 27 47 1 50 28 48 1 51 28 49 1 52 28 50 1 @SUBSTRUCTURE 1 noname 1