@MOLECULE 100438 63 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7640 0.2810 2.0909 Cl 1 noname -0.0805 2 C1 2.2647 0.5227 1.3563 C.2 1 noname 0.0067 3 C2 1.3809 -0.5755 1.1794 C.2 1 noname -0.0055 4 C3 1.8946 1.8253 0.9181 C.2 1 noname -0.0184 5 C4 0.0975 -0.3914 0.5499 C.2 1 noname 0.0093 6 C5 0.6299 2.0765 0.3236 C.2 1 noname -0.0066 7 N1 -0.8028 -1.4292 0.3020 N.3 1 noname 0.0821 8 C6 -0.2475 0.9701 0.1757 C.2 1 noname -0.0053 9 C7 -2.0327 -1.1349 -0.2925 C.2 1 noname 0.0601 10 C8 -0.5259 -2.7544 0.6831 C.2 1 noname -0.0423 11 C9 -1.5245 1.2641 -0.2882 C.2 1 noname 0.0802 12 C10 -2.4370 0.2265 -0.4480 C.2 1 noname 0.0730 13 C11 -2.8690 -2.1862 -0.7684 C.2 1 noname 0.1149 14 C12 -1.3127 -3.3698 1.7268 C.2 1 noname -0.0496 15 C13 0.5349 -3.4968 0.0459 C.2 1 noname -0.0496 16 O1 -1.8475 2.4413 -0.5571 O.2 1 noname -0.2955 17 C14 -3.7820 0.7533 -0.6565 C.3 1 noname 0.0327 18 O2 -4.0816 -2.5370 -0.2871 O.3 1 noname -0.3336 19 N2 -2.4977 -3.0446 -1.7330 N.2 1 noname -0.1924 20 C15 -1.0493 -4.7145 2.1302 C.2 1 noname -0.0595 21 C16 0.8219 -4.8353 0.4559 C.2 1 noname -0.0595 22 N3 -4.4401 0.2656 -1.8412 N.3 1 noname -0.0743 23 C17 -4.4710 -3.6420 -0.9611 C.2 1 noname 0.0681 24 C18 -3.4697 -3.9566 -1.8731 C.2 1 noname 0.0567 25 C19 0.0193 -5.4166 1.4884 C.2 1 noname -0.0629 26 C20 -5.7788 0.0216 -1.3033 C.2 1 noname 0.0158 27 O3 -6.0796 0.2826 -0.1184 O.2 1 noname -0.2955 28 C21 -6.7369 -0.5456 -2.2416 C.2 1 noname 0.0042 29 C22 -7.9736 -0.9494 -1.6782 C.2 1 noname 0.0065 30 C23 -6.4545 -0.6605 -3.6484 C.2 1 noname -0.0179 31 C24 -8.9184 -1.4751 -2.6044 C.2 1 noname 0.0389 32 C25 -7.3995 -1.2099 -4.5175 C.2 1 noname 0.0068 33 N4 -8.5920 -1.5926 -3.9339 N.2 1 noname -0.2502 34 N5 -10.2182 -1.7706 -2.2694 N.3 1 noname -0.0949 35 C26 -10.6087 -3.0844 -1.7701 C.3 1 noname 0.0281 36 C27 -11.2264 -0.7919 -2.6544 C.3 1 noname 0.0281 37 C28 -11.9129 -3.6290 -2.4285 C.3 1 noname 0.0599 38 C29 -12.1544 -1.4146 -3.7467 C.3 1 noname 0.0599 39 O4 -12.4087 -2.8436 -3.5798 O.3 1 noname -0.3786 40 H1 1.6882 -1.5617 1.5275 H 1 noname 0.0644 41 H2 2.5964 2.6502 1.0408 H 1 noname 0.0638 42 H3 0.3447 3.0758 -0.0051 H 1 noname 0.0631 43 H4 -2.1133 -2.8138 2.2147 H 1 noname 0.0629 44 H5 1.1239 -3.0430 -0.7512 H 1 noname 0.0629 45 H6 -4.3794 0.3870 0.1784 H 1 noname 0.0485 46 H7 -3.6625 1.8255 -0.8121 H 1 noname 0.0485 47 H8 -1.6473 -5.1918 2.9065 H 1 noname 0.0622 48 H9 1.6321 -5.3986 -0.0071 H 1 noname 0.0622 49 H10 -4.0721 0.1337 -2.7725 H 1 noname 0.1317 50 H11 -5.4083 -4.1747 -0.8008 H 1 noname 0.0918 51 H12 -3.4500 -4.7839 -2.5825 H 1 noname 0.0861 52 H13 0.2313 -6.4394 1.7999 H 1 noname 0.0622 53 H14 -8.1825 -0.8622 -0.6120 H 1 noname 0.0664 54 H15 -5.5048 -0.3242 -4.0644 H 1 noname 0.0646 55 H16 -7.2177 -1.3324 -5.5852 H 1 noname 0.0840 56 H17 -9.7959 -3.7465 -2.0685 H 1 noname 0.0459 57 H18 -10.8227 -2.9262 -0.7131 H 1 noname 0.0459 58 H19 -11.8258 -0.6204 -1.7603 H 1 noname 0.0459 59 H20 -10.6770 0.0327 -3.1086 H 1 noname 0.0459 60 H21 -11.6659 -4.6039 -2.8488 H 1 noname 0.0580 61 H22 -12.6998 -3.5420 -1.6792 H 1 noname 0.0580 62 H23 -13.1342 -0.9503 -3.6349 H 1 noname 0.0580 63 H24 -11.6224 -1.3431 -4.6953 H 1 noname 0.0580 @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 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 1 20 13 19 2 21 14 20 1 22 15 21 2 23 17 22 1 24 18 23 1 25 19 24 1 26 20 25 2 27 21 25 1 28 22 26 1 29 23 24 2 30 26 27 2 31 26 28 1 32 28 29 2 33 28 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 31 34 1 38 32 33 1 39 34 35 1 40 34 36 1 41 35 37 1 42 36 38 1 43 37 39 1 44 38 39 1 45 3 40 1 46 4 41 1 47 6 42 1 48 14 43 1 49 15 44 1 50 17 45 1 51 17 46 1 52 20 47 1 53 21 48 1 54 22 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 29 53 1 59 30 54 1 60 32 55 1 61 35 56 1 62 35 57 1 63 36 58 1 64 36 59 1 65 37 60 1 66 37 61 1 67 38 62 1 68 38 63 1 @SUBSTRUCTURE 1 noname 1