@MOLECULE DB01588 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.0211 1.5100 -0.2974 Cl 1 noname -0.0843 2 C1 2.3366 1.4441 -0.2350 C.2 1 noname -0.0057 3 C2 1.6837 0.1739 -0.1903 C.2 1 noname 0.0038 4 C3 1.5847 2.6600 -0.2277 C.2 1 noname -0.0138 5 C4 0.2664 0.1401 -0.1007 C.2 1 noname 0.0053 6 C5 0.1682 2.6463 -0.1514 C.2 1 noname -0.0172 7 C6 -0.3980 -1.0924 -0.0425 C.2 1 noname 0.0055 8 C7 -0.4810 1.3751 -0.0634 C.2 1 noname 0.0060 9 N1 -1.4594 -1.3656 0.6354 N.2 1 noname -0.2529 10 C8 0.1325 -2.1058 -0.7782 C.2 1 noname -0.0301 11 N2 -1.8331 1.3777 0.0174 N.3 1 noname -0.1221 12 C9 -2.1262 -0.5610 1.5857 C.3 1 noname 0.1138 13 C10 -0.4700 -3.3584 -0.7721 C.2 1 noname -0.0352 14 C11 1.2773 -1.8889 -1.5362 C.2 1 noname -0.0352 15 C12 -2.5907 0.8278 1.1079 C.2 1 noname 0.1448 16 C13 -2.5500 1.9629 -1.0464 C.3 1 noname 0.0138 17 C14 0.0723 -4.3941 -1.5239 C.2 1 noname -0.0534 18 C15 1.8195 -2.9246 -2.2881 C.2 1 noname -0.0534 19 O1 -3.5536 1.4308 1.6291 O.2 1 noname -0.2666 20 C16 -2.8519 0.8993 -2.1040 C.3 1 noname -0.0277 21 C17 1.2170 -4.1772 -2.2820 C.2 1 noname -0.0530 22 C18 -3.6298 1.5344 -3.2583 C.3 1 noname -0.0489 23 C19 -2.1326 1.2563 -3.4063 C.3 1 noname -0.0489 24 H1 2.2566 -0.7528 -0.2240 H 1 noname 0.0645 25 H2 2.1023 3.6177 -0.2814 H 1 noname 0.0638 26 H3 -0.3996 3.5767 -0.1600 H 1 noname 0.0640 27 H4 -3.0237 -1.1343 1.8179 H 1 noname 0.0612 28 H5 -1.3704 -0.3970 2.3538 H 1 noname 0.0612 29 H6 -1.3676 -3.5285 -0.1776 H 1 noname 0.0629 30 H7 1.7497 -0.9066 -1.5410 H 1 noname 0.0629 31 H8 -3.4953 2.2887 -0.6125 H 1 noname 0.0442 32 H9 -1.8706 2.6942 -1.4843 H 1 noname 0.0442 33 H10 -0.4002 -5.3764 -1.5191 H 1 noname 0.0622 34 H11 2.7172 -2.7545 -2.8825 H 1 noname 0.0622 35 H12 -2.9582 0.0025 -1.4936 H 1 noname 0.0316 36 H13 1.6423 -4.9894 -2.8716 H 1 noname 0.0622 37 H14 -4.2909 0.8638 -3.8073 H 1 noname 0.0270 38 H15 -3.9045 2.5805 -3.1233 H 1 noname 0.0270 39 H16 -1.4835 2.1309 -3.3625 H 1 noname 0.0270 40 H17 -1.8699 0.4142 -4.0465 H 1 noname 0.0270 @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 2 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 1 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 2 21 16 20 1 22 17 21 2 23 18 21 1 24 20 22 1 25 20 23 1 26 22 23 1 27 3 24 1 28 4 25 1 29 6 26 1 30 12 27 1 31 12 28 1 32 13 29 1 33 14 30 1 34 16 31 1 35 16 32 1 36 17 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 @SUBSTRUCTURE 1 noname 1