@MOLECULE 125506 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.7625 -6.3557 -0.2198 Cl 1 noname -0.0427 2 C1 4.1499 -4.7848 -0.1653 C.2 1 noname 0.0284 3 N1 5.0190 -3.7153 -0.2692 N.2 1 noname -0.2247 4 C2 2.7569 -4.5890 -0.0143 C.2 1 noname 0.0389 5 C3 4.6111 -2.3900 -0.2353 C.2 1 noname -0.0076 6 N2 1.8886 -5.6045 0.0891 N.3 1 noname 0.0960 7 C4 2.3541 -3.2248 0.0188 C.2 1 noname -0.0130 8 C5 3.2150 -2.1053 -0.0846 C.2 1 noname 0.0059 9 S1 1.6983 -6.0161 1.7067 S 1 noname -0.1235 10 N3 2.7999 -0.7911 -0.0497 N.3 1 noname 0.0136 11 O1 0.3579 -6.8521 1.8867 O.2 1 noname -0.1906 12 O2 2.9374 -6.8930 2.1798 O.2 1 noname -0.1906 13 N4 1.6125 -4.5746 2.6630 N.3 1 noname 0.0118 14 C6 1.7845 0.1807 0.0537 C.2 1 noname 0.0497 15 C7 1.4660 -4.9330 4.0728 C.3 1 noname 0.0057 16 C8 0.4619 -3.7774 2.2407 C.3 1 noname 0.0057 17 N5 2.5068 1.3552 -0.0350 N.2 1 noname -0.2523 18 C9 0.3300 0.3017 0.2120 C.2 1 noname 0.0000 19 C10 1.9895 2.6174 0.0115 C.2 1 noname -0.0001 20 C11 -0.7083 -0.6951 0.3339 C.2 1 noname 0.0271 21 C12 -0.1788 1.6478 0.2569 C.2 1 noname -0.0198 22 C13 0.6051 2.8112 0.1616 C.2 1 noname -0.0464 23 N6 -2.0292 -0.2978 0.4754 N.2 1 noname -0.2620 24 C14 -0.4039 -2.0823 0.3117 C.2 1 noname -0.0090 25 C15 -3.0953 -1.1477 0.5991 C.2 1 noname 0.0544 26 C16 -1.5004 -2.9757 0.4391 C.2 1 noname 0.0386 27 N7 -2.7726 -2.4819 0.5745 N.2 1 noname -0.2519 28 C17 -4.4680 -0.6724 0.7456 C.3 1 noname 0.0669 29 N8 -1.2923 -4.2994 0.4270 N.3 1 noname -0.1161 30 H1 5.3593 -1.6022 -0.3236 H 1 noname 0.0857 31 H2 1.5008 -5.9499 -0.7772 H 1 noname 0.1517 32 H3 1.2899 -3.0188 0.1337 H 1 noname 0.0658 33 H4 3.6730 -0.2932 -0.1494 H 1 noname 0.1358 34 H5 1.4556 -6.0184 4.1725 H 1 noname 0.0409 35 H6 2.3018 -4.5239 4.6404 H 1 noname 0.0409 36 H7 0.5313 -4.5239 4.4565 H 1 noname 0.0409 37 H8 -0.0680 -3.4103 3.1197 H 1 noname 0.0409 38 H9 0.8048 -2.9323 1.6439 H 1 noname 0.0409 39 H10 -0.2089 -4.3954 1.6439 H 1 noname 0.0409 40 H11 2.6743 3.4614 -0.0704 H 1 noname 0.0839 41 H12 -1.2519 1.7994 0.3733 H 1 noname 0.0631 42 H13 0.1645 3.8074 0.2018 H 1 noname 0.0639 43 H14 0.6190 -2.4427 0.2026 H 1 noname 0.0679 44 H15 -4.7121 -0.5879 1.8046 H 1 noname 0.0312 45 H16 -4.5671 0.3038 0.2709 H 1 noname 0.0312 46 H17 -5.1495 -1.3782 0.2709 H 1 noname 0.0312 47 H18 -2.0779 -4.9341 0.4225 H 1 noname 0.1257 48 H19 -0.3498 -4.6624 0.4225 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 17 19 1 20 18 20 1 21 18 21 2 22 19 22 2 23 20 23 2 24 20 24 1 25 21 22 1 26 23 25 1 27 24 26 2 28 25 27 2 29 25 28 1 30 26 29 1 31 26 27 1 32 5 30 1 33 6 31 1 34 7 32 1 35 10 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 19 40 1 43 21 41 1 44 22 42 1 45 24 43 1 46 28 44 1 47 28 45 1 48 28 46 1 49 29 47 1 50 29 48 1 @SUBSTRUCTURE 1 noname 1