@MOLECULE DB07311 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6322 2.8313 0.8239 Cl 1 noname -0.0862 2 C1 2.5813 1.5831 1.2521 C.2 1 noname -0.0179 3 C2 2.7740 0.2868 0.7052 C.2 1 noname 0.0073 4 C3 1.5065 1.8453 2.1625 C.2 1 noname -0.0181 5 C4 1.8559 -0.7504 1.0780 C.2 1 noname 0.0171 6 C5 0.6409 0.8037 2.5928 C.2 1 noname -0.0130 7 N1 1.9650 -1.9182 0.3851 N.3 1 noname -0.1144 8 C6 0.8381 -0.5253 2.0855 C.2 1 noname 0.0274 9 C7 1.1042 -2.2705 -0.6956 C.2 1 noname 0.1282 10 O1 -0.0674 -1.4434 2.5649 O.3 1 noname -0.2681 11 O2 0.1194 -1.5870 -1.0501 O.2 1 noname -0.2528 12 N2 1.4923 -3.4922 -1.3286 N.3 1 noname -0.0907 13 C8 0.2306 -2.8507 2.7062 C.3 1 noname 0.0535 14 C9 0.5886 -4.4402 -1.6984 C.2 1 noname 0.0777 15 C10 -1.1098 -3.5501 2.3770 C.3 1 noname -0.0290 16 N3 0.2148 -5.4539 -0.8518 N.2 1 noname -0.1851 17 C11 -0.0271 -4.4330 -2.9646 C.2 1 noname 0.0381 18 C12 -1.3032 -4.9989 2.8913 C.3 1 noname -0.0489 19 C13 -0.7418 -6.4108 -1.1062 C.2 1 noname 0.0982 20 N4 -0.9340 -5.4214 -3.2615 N.2 1 noname -0.2198 21 C14 -0.6990 -6.0967 2.0267 C.3 1 noname -0.0289 22 O3 -1.1661 -7.2756 -0.1329 O.3 1 noname -0.2326 23 C15 -1.3167 -6.4083 -2.3916 C.2 1 noname 0.0556 24 C16 -1.7345 -6.5630 0.9813 C.3 1 noname 0.0551 25 H1 3.6003 0.0941 0.0211 H 1 noname 0.0656 26 H2 1.3443 2.8568 2.5349 H 1 noname 0.0639 27 H3 -0.1602 1.0203 3.2995 H 1 noname 0.0651 28 H4 2.7042 -2.5397 0.6806 H 1 noname 0.1386 29 H5 2.4613 -3.6975 -1.5259 H 1 noname 0.1401 30 H6 0.9588 -3.0994 1.9342 H 1 noname 0.0571 31 H7 0.4699 -3.0201 3.7560 H 1 noname 0.0571 32 H8 -1.8693 -2.9623 2.8924 H 1 noname 0.0290 33 H9 -1.1272 -3.6303 1.2901 H 1 noname 0.0290 34 H10 0.1965 -3.6686 -3.7088 H 1 noname 0.0873 35 H11 -0.7616 -5.0524 3.8357 H 1 noname 0.0268 36 H12 -2.3778 -5.1800 2.8684 H 1 noname 0.0268 37 H13 0.1244 -5.6402 1.4774 H 1 noname 0.0290 38 H14 -0.5106 -6.9428 2.6875 H 1 noname 0.0290 39 H15 -2.0441 -7.1562 -2.7073 H 1 noname 0.0885 40 H16 -2.3776 -7.2941 1.4713 H 1 noname 0.0572 41 H17 -2.1679 -5.6667 0.5375 H 1 noname 0.0572 @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 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 16 19 1 20 17 20 2 21 18 21 1 22 19 22 1 23 19 23 2 24 20 23 1 25 21 24 1 26 22 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 7 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 21 37 1 40 21 38 1 41 23 39 1 42 24 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1