@MOLECULE 118984399 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 4.2051 -4.2298 10.1917 O.3 1 noname -0.3659 2 O2 4.4562 -7.6747 8.9468 O.3 1 noname -0.3668 3 O3 1.2897 -4.4970 8.7866 O.3 1 noname -0.2066 4 O4 3.8447 -5.0242 4.6175 O.3 1 noname -0.2092 5 O5 1.2955 -3.2668 6.7965 O.2 1 noname -0.2607 6 O6 2.4417 -5.9875 2.9276 O.2 1 noname -0.2610 7 O7 -0.9185 -1.8989 3.0013 O.3 1 noname -0.3422 8 O8 -0.6585 -4.1515 3.7554 O.3 1 noname -0.3462 9 C1 3.7053 -5.1077 7.8053 C.3 1 noname 0.0390 10 C2 4.3010 -5.2984 9.2327 C.3 1 noname 0.1263 11 C3 4.4187 -6.2001 6.8268 C.3 1 noname 0.0354 12 C4 3.7784 -6.6481 9.7082 C.3 1 noname 0.0928 13 C5 2.2001 -5.4850 8.2001 C.3 1 noname 0.0792 14 C6 5.5368 -4.6551 9.8432 C.3 1 noname 0.0800 15 C7 2.2834 -6.5067 9.3680 C.3 1 noname 0.0041 16 C8 4.3071 -7.6561 7.4988 C.3 1 noname 0.0850 17 C9 3.8241 -3.6274 7.2950 C.3 1 noname -0.0534 18 C10 5.9618 -5.8951 6.6288 C.3 1 noname -0.0381 19 C11 3.7595 -6.2453 5.3780 C.3 1 noname 0.0659 20 C12 5.2636 -8.6639 7.0644 C.2 1 noname -0.0627 21 C13 6.8673 -7.0439 6.0995 C.3 1 noname -0.0314 22 C14 6.4125 -8.3775 6.4397 C.2 1 noname -0.0682 23 C15 0.6894 -3.5844 7.8425 C.2 1 noname 0.0955 24 C16 7.2575 -9.4735 6.0797 C.3 1 noname -0.0438 25 C17 2.9441 -4.9979 3.5027 C.2 1 noname 0.0943 26 C18 -0.6238 -3.0416 8.1224 C.2 1 noname 0.0561 27 C19 2.7277 -3.6030 3.1699 C.2 1 noname 0.0545 28 C20 -1.1602 -1.9635 7.4947 C.2 1 noname -0.0215 29 C21 1.7495 -2.9950 2.4842 C.2 1 noname -0.0189 30 C22 -0.6111 -1.1468 6.5602 C.2 1 noname -0.0530 31 C23 0.5710 -3.5272 1.8303 C.3 1 noname 0.0198 32 C24 1.8940 -1.5762 2.3798 C.3 1 noname -0.0432 33 C25 -0.7511 -3.2744 2.6122 C.3 1 noname 0.1624 34 C26 -0.7254 -1.1193 5.2207 C.2 1 noname -0.0560 35 C27 -1.4952 -1.9698 4.3279 C.3 1 noname 0.1051 36 C28 -1.4596 -3.4677 4.7118 C.3 1 noname 0.0878 37 C29 -2.8804 -4.0347 4.6857 C.3 1 noname -0.0357 38 H1 3.9168 -6.8126 10.7823 H 1 noname 0.0636 39 H2 1.7044 -5.9977 7.3721 H 1 noname 0.0618 40 H3 5.9302 -5.2986 10.6301 H 1 noname 0.0598 41 H4 6.1191 -3.9812 9.2148 H 1 noname 0.0598 42 H5 1.7495 -6.1139 10.2333 H 1 noname 0.0321 43 H6 1.8239 -7.4624 9.1159 H 1 noname 0.0321 44 H7 3.3262 -8.0921 7.2883 H 1 noname 0.0655 45 H8 3.3938 -3.5517 6.2964 H 1 noname 0.0238 46 H9 3.2866 -2.9649 7.9734 H 1 noname 0.0238 47 H10 4.8745 -3.3380 7.2609 H 1 noname 0.0238 48 H11 6.3769 -5.5039 7.5576 H 1 noname 0.0277 49 H12 6.0548 -5.0496 5.9472 H 1 noname 0.0277 50 H13 2.7159 -6.5483 5.4629 H 1 noname 0.0580 51 H14 4.2606 -7.0119 4.7870 H 1 noname 0.0580 52 H15 5.0526 -9.6149 7.2410 H 1 noname 0.0602 53 H16 7.8844 -6.9026 6.4651 H 1 noname 0.0312 54 H17 6.9331 -7.0142 5.0119 H 1 noname 0.0312 55 H18 8.1507 -9.0955 5.5822 H 1 noname 0.0276 56 H19 7.5456 -10.0203 6.9775 H 1 noname 0.0276 57 H20 6.7204 -10.1401 5.4050 H 1 noname 0.0276 58 H21 -1.1678 -3.4871 8.8193 H 1 noname 0.0686 59 H22 3.4272 -2.9906 3.5100 H 1 noname 0.0685 60 H23 -2.0883 -1.7405 7.7574 H 1 noname 0.0624 61 H24 -0.0200 -0.4448 6.9316 H 1 noname 0.0620 62 H25 0.4880 -3.1033 0.8296 H 1 noname 0.0364 63 H26 0.6482 -4.6126 1.7671 H 1 noname 0.0364 64 H27 1.9023 -1.1374 3.3775 H 1 noname 0.0276 65 H28 1.0599 -1.1670 1.8099 H 1 noname 0.0276 66 H29 2.8300 -1.3427 1.8724 H 1 noname 0.0276 67 H30 -1.6356 -3.6052 2.0679 H 1 noname 0.0925 68 H31 -0.2031 -0.4079 4.7719 H 1 noname 0.0604 69 H32 -2.5477 -1.6866 4.3230 H 1 noname 0.0677 70 H33 -1.0900 -3.6152 5.7266 H 1 noname 0.0632 71 H34 -3.4942 -3.5108 5.4185 H 1 noname 0.0258 72 H35 -3.3071 -3.9003 3.6918 H 1 noname 0.0258 73 H36 -2.8522 -5.0970 4.9284 H 1 noname 0.0258 @BOND 1 10 1 1 2 1 14 1 3 2 12 1 4 2 16 1 5 3 13 1 6 3 23 1 7 4 19 1 8 4 25 1 9 5 23 2 10 6 25 2 11 7 33 1 12 7 35 1 13 8 33 1 14 8 36 1 15 9 10 1 16 9 11 1 17 9 13 1 18 9 17 1 19 10 12 1 20 10 14 1 21 11 16 1 22 11 18 1 23 11 19 1 24 12 15 1 25 12 38 1 26 13 15 1 27 13 39 1 28 14 40 1 29 14 41 1 30 15 42 1 31 15 43 1 32 16 20 1 33 16 44 1 34 17 45 1 35 17 46 1 36 17 47 1 37 18 21 1 38 18 48 1 39 18 49 1 40 19 50 1 41 19 51 1 42 20 22 2 43 20 52 1 44 21 22 1 45 21 53 1 46 21 54 1 47 22 24 1 48 23 26 1 49 24 55 1 50 24 56 1 51 24 57 1 52 25 27 1 53 26 28 2 54 26 58 1 55 27 29 2 56 27 59 1 57 28 30 1 58 28 60 1 59 29 31 1 60 29 32 1 61 30 34 2 62 30 61 1 63 31 33 1 64 31 62 1 65 31 63 1 66 32 64 1 67 32 65 1 68 32 66 1 69 33 67 1 70 34 35 1 71 34 68 1 72 35 36 1 73 35 69 1 74 36 37 1 75 36 70 1 76 37 71 1 77 37 72 1 78 37 73 1 @SUBSTRUCTURE 1 noname 1