@MOLECULE 66757095 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7709 -3.3869 -0.6716 O.2 1 noname -0.2882 2 N1 -3.7164 -2.3656 0.4221 N.3 1 noname -0.0548 3 N2 -2.2868 -0.8840 1.6081 N.3 1 noname -0.2898 4 C1 -3.5872 -1.5793 1.6574 C.3 1 noname 0.0722 5 C2 -3.6182 -2.5181 2.8651 C.3 1 noname -0.0089 6 C3 -1.8477 -1.0424 0.2192 C.3 1 noname 0.0869 7 C4 -2.3562 -2.4379 -0.1065 C.2 1 noname 0.0547 8 C5 -3.4838 -1.6997 4.1508 C.3 1 noname -0.0574 9 C6 -2.4582 -3.5111 2.7690 C.3 1 noname -0.0574 10 C7 -4.9435 -3.2823 2.8832 C.3 1 noname -0.0574 11 C8 -0.3279 -1.0771 -0.0059 C.3 1 noname -0.0038 12 C9 -4.8883 -2.9239 -0.1284 C.3 1 noname -0.0041 13 C10 0.2854 0.2230 0.2270 C.2 1 noname -0.0541 14 C11 0.8007 0.4855 1.5370 C.2 1 noname -0.0567 15 C12 0.3210 1.1895 -0.8301 C.2 1 noname -0.0567 16 C13 1.3644 1.7653 1.8074 C.2 1 noname -0.0604 17 C14 0.8861 2.4737 -0.5653 C.2 1 noname -0.0604 18 C15 1.3965 2.7341 0.7490 C.2 1 noname -0.0616 19 H1 -4.4211 -0.8790 1.7048 H 1 noname 0.0647 20 H2 -2.3076 -0.2615 -0.4026 H 1 noname 0.0566 21 H3 -2.4231 0.1083 1.8112 H 1 noname 0.1245 22 H4 -3.5058 -2.3686 5.0112 H 1 noname 0.0237 23 H5 -4.9656 -3.9512 3.7436 H 1 noname 0.0237 24 H6 -5.7699 -2.5749 2.9517 H 1 noname 0.0237 25 H7 -5.0393 -3.8654 1.9672 H 1 noname 0.0237 26 H8 -2.4802 -4.1799 3.6294 H 1 noname 0.0237 27 H9 -2.5539 -4.0941 1.8530 H 1 noname 0.0237 28 H10 -1.5139 -2.9667 2.7561 H 1 noname 0.0237 29 H11 -4.3102 -0.9923 4.2193 H 1 noname 0.0237 30 H12 -2.5396 -1.1553 4.1379 H 1 noname 0.0237 31 H13 -0.1190 -1.4000 -1.0258 H 1 noname 0.0337 32 H14 0.0492 -1.8074 0.7101 H 1 noname 0.0337 33 H15 -5.6040 -2.1297 -0.3409 H 1 noname 0.0399 34 H16 -5.3248 -3.6258 0.5822 H 1 noname 0.0399 35 H17 -4.6420 -3.4478 -1.0519 H 1 noname 0.0399 36 H18 0.7647 -0.2304 2.2627 H 1 noname 0.0625 37 H19 -0.0498 0.9646 -1.7533 H 1 noname 0.0625 38 H20 1.7363 1.9879 2.7307 H 1 noname 0.0622 39 H21 0.9255 3.1878 -1.2926 H 1 noname 0.0622 40 H22 1.8013 3.6505 0.9408 H 1 noname 0.0622 @BOND 1 1 7 2 2 2 4 1 3 2 7 1 4 2 12 1 5 3 4 1 6 3 6 1 7 3 21 1 8 4 5 1 9 4 19 1 10 5 8 1 11 5 9 1 12 5 10 1 13 6 7 1 14 6 11 1 15 6 20 1 16 8 22 1 17 8 29 1 18 8 30 1 19 9 26 1 20 9 27 1 21 9 28 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 13 1 26 11 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 14 2 32 13 15 1 33 14 16 1 34 14 36 1 35 15 17 2 36 15 37 1 37 16 18 2 38 16 38 1 39 17 18 1 40 17 39 1 41 18 40 1 @SUBSTRUCTURE 1 noname 1