@MOLECULE 116084 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4901 -1.0515 2.8016 Cl 1 noname -0.0687 2 C1 1.8549 -0.7103 3.0380 C.2 1 noname 0.0472 3 C2 1.3797 -0.1722 4.2725 C.2 1 noname 0.0742 4 C3 0.8946 -0.9471 2.0154 C.2 1 noname 0.0075 5 C4 0.0092 0.1123 4.5499 C.2 1 noname 0.0750 6 C5 2.3429 0.2319 5.3120 C.2 1 noname 0.0414 7 C6 -0.4981 -0.6619 2.2314 C.2 1 noname 0.0074 8 F1 -0.3652 0.5729 5.7076 F 1 noname -0.1557 9 C7 -0.9297 -0.1274 3.5121 C.2 1 noname 0.0318 10 O1 2.6238 -0.5271 6.2647 O.2 1 noname -0.2894 11 N1 2.9708 1.5794 5.1863 N.3 1 noname -0.0618 12 C8 -1.4843 -0.9051 1.1972 C.2 1 noname 0.0477 13 C9 3.6271 1.9264 6.4793 C.3 1 noname 0.0189 14 C10 2.2041 2.6817 4.4795 C.3 1 noname 0.0189 15 N2 -2.6005 -0.1021 1.2698 N.2 1 noname -0.2217 16 C11 -1.4201 -1.9006 0.1532 C.2 1 noname 0.0411 17 C12 2.7111 2.7448 7.4483 C.3 1 noname 0.0113 18 C13 1.6811 3.8438 5.3710 C.3 1 noname 0.0113 19 C14 -3.6797 -0.2000 0.4426 C.2 1 noname 0.0455 20 C15 -0.4516 -2.7671 -0.1112 C.1 1 noname -0.0100 21 C16 -2.5483 -1.9860 -0.6856 C.2 1 noname 0.0371 22 N3 1.5491 3.4305 6.7941 N.3 1 noname -0.3037 23 N4 -3.6200 -1.1612 -0.5227 N.2 1 noname -0.2304 24 C17 0.4120 -3.5653 -0.3831 C.1 1 noname -0.0269 25 C18 -2.5696 -2.9810 -1.7538 C.3 1 noname 0.0467 26 C19 1.1454 4.5813 7.6004 C.3 1 noname -0.0132 27 C20 1.3754 -4.4385 -0.6688 C.2 1 noname -0.0258 28 C21 -3.7510 -3.9301 -1.5433 C.3 1 noname -0.0597 29 C22 2.6363 -4.3573 0.0015 C.2 1 noname 0.0129 30 C23 1.1795 -5.4749 -1.6422 C.2 1 noname -0.0243 31 N5 3.6000 -5.2900 -0.3312 N.2 1 noname -0.2633 32 C24 2.1893 -6.4271 -1.9695 C.2 1 noname -0.0315 33 C25 3.4191 -6.2899 -1.2667 C.2 1 noname 0.0173 34 N6 4.4192 -7.1459 -1.5170 N.3 1 noname -0.1209 35 H1 1.2283 -1.3500 1.0592 H 1 noname 0.0645 36 H2 -1.9796 0.0984 3.6983 H 1 noname 0.0660 37 H3 3.8203 0.9687 6.9625 H 1 noname 0.0449 38 H4 4.4582 2.5771 6.2072 H 1 noname 0.0449 39 H5 2.9282 3.1322 3.8005 H 1 noname 0.0449 40 H6 1.3159 2.1910 4.0816 H 1 noname 0.0449 41 H7 2.2599 2.0226 8.1288 H 1 noname 0.0443 42 H8 3.3253 3.5546 7.8420 H 1 noname 0.0443 43 H9 2.4446 4.6217 5.3637 H 1 noname 0.0443 44 H10 0.6682 4.0713 5.0390 H 1 noname 0.0443 45 H11 -4.5444 0.4553 0.5474 H 1 noname 0.1061 46 H12 -2.7518 -2.4278 -2.6752 H 1 noname 0.0329 47 H13 -1.6552 -3.5631 -1.6395 H 1 noname 0.0329 48 H14 1.2326 4.3325 8.6580 H 1 noname 0.0394 49 H15 1.7910 5.4293 7.3721 H 1 noname 0.0394 50 H16 0.1114 4.8400 7.3721 H 1 noname 0.0394 51 H17 -3.9213 -4.0669 -0.4755 H 1 noname 0.0234 52 H18 -4.6441 -3.5059 -2.0023 H 1 noname 0.0234 53 H19 -3.5293 -4.8936 -2.0023 H 1 noname 0.0234 54 H20 2.8586 -3.5987 0.7519 H 1 noname 0.0853 55 H21 0.2205 -5.5418 -2.1560 H 1 noname 0.0637 56 H22 2.0311 -7.2108 -2.7105 H 1 noname 0.0656 57 H23 4.2274 -8.1330 -1.6113 H 1 noname 0.1257 58 H24 5.3649 -6.8040 -1.6113 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 4 35 1 39 9 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 32 56 1 60 34 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1