@MOLECULE DB01836 61 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3179 -3.1081 0.7432 Cl 1 noname -0.0837 2 C1 1.9054 -2.2014 0.5736 C.2 1 noname -0.0075 3 C2 0.6413 -2.8537 0.6639 C.2 1 noname -0.0081 4 C3 1.9996 -0.7966 0.3425 C.2 1 noname -0.0222 5 C4 -0.5343 -2.0648 0.5243 C.2 1 noname -0.0067 6 C5 0.8406 0.0148 0.2071 C.2 1 noname -0.0342 7 C6 -0.4310 -0.6248 0.3126 C.2 1 noname -0.0147 8 C7 -1.7933 -2.7254 0.6028 C.2 1 noname -0.0206 9 C8 -1.5968 0.1591 0.2077 C.2 1 noname 0.0263 10 C9 -2.9510 -1.9225 0.4704 C.2 1 noname 0.0179 11 C10 -2.8482 -0.5166 0.2812 C.2 1 noname 0.0248 12 S1 -4.3212 0.4095 -0.0349 S 1 noname -0.1140 13 O1 -4.1631 1.9469 0.4052 O.2 1 noname -0.1973 14 O2 -5.5738 -0.2288 0.7384 O.2 1 noname -0.1973 15 N1 -4.5813 0.3231 -1.7818 N.3 1 noname 0.0097 16 C11 -5.9670 0.7344 -2.1755 C.3 1 noname 0.0298 17 C12 -3.3722 0.8524 -2.5052 C.3 1 noname 0.0298 18 C13 -6.0083 1.4285 -3.5589 C.3 1 noname 0.0200 19 C14 -3.5568 2.2596 -3.1374 C.3 1 noname 0.0200 20 N2 -4.9705 2.5210 -3.5428 N.3 1 noname -0.0673 21 C15 -5.0771 3.5548 -4.6003 C.2 1 noname 0.0442 22 O3 -4.1663 3.8204 -5.4142 O.2 1 noname -0.2941 23 C16 -6.4558 4.2675 -4.5749 C.3 1 noname 0.0353 24 C17 -6.5832 5.3437 -5.6936 C.3 1 noname -0.0288 25 C18 -6.7633 4.6884 -3.0964 C.3 1 noname -0.0288 26 C19 -7.4302 6.5679 -5.2682 C.3 1 noname 0.0038 27 C20 -6.9568 6.2025 -2.8363 C.3 1 noname 0.0038 28 N3 -6.8938 7.0743 -4.0196 N.3 1 noname -0.1325 29 C21 -6.3096 8.3500 -4.0113 C.2 1 noname -0.0144 30 C22 -6.7516 9.2554 -2.9934 C.2 1 noname -0.0332 31 C23 -5.2753 8.7483 -4.9574 C.2 1 noname -0.0332 32 C24 -6.1193 10.5275 -2.8801 C.2 1 noname -0.0058 33 C25 -4.6440 10.0209 -4.7987 C.2 1 noname -0.0058 34 N4 -5.0943 10.8213 -3.7576 N.2 1 noname -0.2882 35 H1 0.5754 -3.9281 0.8353 H 1 noname 0.0644 36 H2 2.9823 -0.3312 0.2675 H 1 noname 0.0638 37 H3 0.9239 1.0870 0.0292 H 1 noname 0.0629 38 H4 -1.8679 -3.8017 0.7580 H 1 noname 0.0629 39 H5 -1.5336 1.2392 0.0757 H 1 noname 0.0645 40 H6 -3.9335 -2.3924 0.5147 H 1 noname 0.0639 41 H7 -6.5299 -0.1939 -2.2732 H 1 noname 0.0458 42 H8 -6.2696 1.4805 -1.4408 H 1 noname 0.0458 43 H9 -2.6080 0.9615 -1.7356 H 1 noname 0.0458 44 H10 -3.2155 0.1633 -3.3350 H 1 noname 0.0458 45 H11 -5.6878 0.7006 -4.3043 H 1 noname 0.0449 46 H12 -6.9781 1.9167 -3.6556 H 1 noname 0.0449 47 H13 -3.3401 2.9882 -2.3562 H 1 noname 0.0449 48 H14 -2.9834 2.2676 -4.0643 H 1 noname 0.0449 49 H15 -7.2646 3.5954 -4.8615 H 1 noname 0.0398 50 H16 -5.5757 5.7231 -5.8640 H 1 noname 0.0287 51 H17 -7.1320 4.8699 -6.5075 H 1 noname 0.0287 52 H18 -7.7259 4.2357 -2.8586 H 1 noname 0.0287 53 H19 -5.8763 4.4148 -2.5249 H 1 noname 0.0287 54 H20 -7.2772 7.3585 -6.0028 H 1 noname 0.0434 55 H21 -8.4387 6.2213 -5.0426 H 1 noname 0.0434 56 H22 -7.9751 6.3232 -2.4666 H 1 noname 0.0434 57 H23 -6.1132 6.5193 -2.2230 H 1 noname 0.0434 58 H24 -7.5583 8.9801 -2.3141 H 1 noname 0.0655 59 H25 -4.9756 8.0981 -5.7792 H 1 noname 0.0655 60 H26 -6.4153 11.2646 -2.1336 H 1 noname 0.0839 61 H27 -3.8439 10.3701 -5.4514 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 7 1 9 7 9 2 10 8 10 1 11 9 11 1 12 10 11 2 13 11 12 1 14 12 13 2 15 12 14 2 16 12 15 1 17 15 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 28 1 32 28 29 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 3 35 1 40 4 36 1 41 6 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 16 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 33 61 1 @SUBSTRUCTURE 1 noname 1