@MOLECULE 116047 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1657 -1.8231 3.2611 Cl 1 noname -0.0699 2 C1 1.6813 -1.0216 3.2588 C.2 1 noname 0.0426 3 C2 1.3458 -0.0808 4.2716 C.2 1 noname 0.0570 4 C3 0.7178 -1.2572 2.2489 C.2 1 noname 0.0130 5 C4 0.0963 0.6097 4.3382 C.2 1 noname 0.0426 6 C5 2.3573 0.1337 5.3122 C.2 1 noname 0.0345 7 C6 -0.5440 -0.5704 2.2474 C.2 1 noname 0.0026 8 Cl2 -0.2469 1.6708 5.6040 Cl 1 noname -0.0699 9 C7 -0.8440 0.3733 3.3062 C.2 1 noname 0.0130 10 O1 2.7873 -0.8307 5.9811 O.2 1 noname -0.2910 11 N1 2.8702 1.5164 5.5665 N.3 1 noname -0.0637 12 C8 -1.5202 -0.8379 1.2026 C.2 1 noname 0.0476 13 C9 3.6538 1.4782 6.8088 C.3 1 noname 0.0218 14 C10 1.9012 2.5839 5.9228 C.3 1 noname 0.0077 15 N2 -2.6656 -0.0768 1.2696 N.2 1 noname -0.2221 16 C11 -1.4046 -1.8104 0.1405 C.2 1 noname 0.0407 17 C12 2.6816 1.6665 7.9914 C.3 1 noname 0.0235 18 C13 1.5279 2.4818 7.4087 C.3 1 noname -0.0229 19 C14 -3.7126 -0.1751 0.4045 C.2 1 noname 0.0454 20 C15 -0.4259 -2.6611 -0.1469 C.1 1 noname -0.0101 21 C16 -2.4960 -1.8938 -0.7408 C.2 1 noname 0.0370 22 N3 2.1770 0.3571 8.4161 N.3 1 noname -0.3050 23 N4 -3.5892 -1.0994 -0.5906 N.2 1 noname -0.2308 24 C17 0.4323 -3.4536 -0.4525 C.1 1 noname -0.0269 25 C18 -2.4551 -2.8532 -1.8405 C.3 1 noname 0.0467 26 C19 1.2548 0.5305 9.5372 C.3 1 noname -0.0133 27 C20 3.2971 -0.4853 8.8322 C.3 1 noname -0.0133 28 C21 1.3881 -4.3215 -0.7772 C.2 1 noname -0.0258 29 C22 -3.6211 -3.8346 -1.7047 C.3 1 noname -0.0597 30 C23 2.6479 -4.2788 -0.1014 C.2 1 noname 0.0129 31 C24 1.1878 -5.3109 -1.7962 C.2 1 noname -0.0243 32 N5 3.6069 -5.2029 -0.4746 N.2 1 noname -0.2633 33 C25 2.1919 -6.2549 -2.1650 C.2 1 noname -0.0315 34 C26 3.4214 -6.1571 -1.4536 C.2 1 noname 0.0173 35 N6 4.4166 -7.0075 -1.7401 N.3 1 noname -0.1209 36 H1 0.9501 -1.9760 1.4631 H 1 noname 0.0645 37 H2 -1.7907 0.9132 3.3265 H 1 noname 0.0645 38 H3 4.0718 0.4738 6.8755 H 1 noname 0.0452 39 H4 4.3162 2.3434 6.7788 H 1 noname 0.0452 40 H5 2.4288 3.5279 5.7864 H 1 noname 0.0436 41 H6 0.9986 2.3760 5.3480 H 1 noname 0.0436 42 H7 3.1341 2.1163 8.8752 H 1 noname 0.0480 43 H8 1.5678 3.4820 7.8403 H 1 noname 0.0296 44 H9 0.6175 1.8883 7.4921 H 1 noname 0.0296 45 H10 -4.5994 0.4509 0.5031 H 1 noname 0.1061 46 H11 -2.6164 -2.2741 -2.7497 H 1 noname 0.0329 47 H12 -1.5322 -3.4186 -1.7109 H 1 noname 0.0329 48 H13 0.9482 -0.4468 9.9100 H 1 noname 0.0394 49 H14 1.7516 1.0838 10.3341 H 1 noname 0.0394 50 H15 0.3770 1.0838 9.2034 H 1 noname 0.0394 51 H16 3.3417 -0.5188 9.9208 H 1 noname 0.0394 52 H17 3.1574 -1.4938 8.4431 H 1 noname 0.0394 53 H18 4.2273 -0.0713 8.4431 H 1 noname 0.0394 54 H19 -3.8282 -4.0089 -0.6489 H 1 noname 0.0234 55 H20 -4.5059 -3.4161 -2.1843 H 1 noname 0.0234 56 H21 -3.3598 -4.7779 -2.1843 H 1 noname 0.0234 57 H22 2.8729 -3.5561 0.6829 H 1 noname 0.0853 58 H23 0.2291 -5.3472 -2.3137 H 1 noname 0.0637 59 H24 2.0300 -7.0031 -2.9409 H 1 noname 0.0656 60 H25 4.2234 -7.9930 -1.8481 H 1 noname 0.1257 61 H26 5.3599 -6.6630 -1.8481 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 17 13 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 17 18 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 9 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 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 27 51 1 55 27 52 1 56 27 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 33 59 1 63 35 60 1 64 35 61 1 @SUBSTRUCTURE 1 noname 1