@MOLECULE 71587796 74 73 1 SMALL USER_CHARGES @ATOM 1 P1 -11.6234 8.5862 0.2838 P 1 noname 0.0148 2 O1 -3.4016 8.3315 -1.6081 O.3 1 noname -0.3789 3 O2 -7.0200 8.4377 -1.1616 O.3 1 noname -0.3765 4 O3 -10.1454 8.5522 0.7150 O.3 1 noname -0.1528 5 O4 -12.5220 8.6300 1.5337 O.3 1 noname -0.1645 6 O5 -11.8786 9.8381 -0.5760 O.3 1 noname -0.1645 7 O6 -11.9266 7.4065 -0.4842 O.2 1 noname -0.1967 8 C1 2.1492 8.1365 -4.3873 C.3 1 noname -0.0533 9 C2 3.6176 8.1027 -3.9589 C.3 1 noname -0.0530 10 C3 1.2565 8.1800 -3.1455 C.3 1 noname -0.0532 11 C4 4.5103 8.0592 -5.2007 C.3 1 noname -0.0498 12 C5 -0.2119 8.2138 -3.5740 C.3 1 noname -0.0511 13 C6 11.0182 5.4186 -2.7266 C.3 1 noname -0.0533 14 C7 10.1856 6.6885 -2.9142 C.3 1 noname -0.0530 15 C8 11.6473 5.4227 -1.3319 C.3 1 noname -0.0533 16 C9 9.5565 6.6844 -4.3089 C.3 1 noname -0.0498 17 C10 5.9787 8.0254 -4.7722 C.3 1 noname -0.0350 18 C11 -1.1047 8.2573 -2.3322 C.3 1 noname -0.0296 19 C12 12.4799 4.1528 -1.1443 C.3 1 noname -0.0535 20 C13 8.7240 7.9542 -4.4965 C.3 1 noname -0.0350 21 C14 6.8131 7.9847 -5.9329 C.2 1 noname -0.0885 22 C15 13.1090 4.1569 0.2504 C.3 1 noname -0.0561 23 C16 8.1360 7.9504 -5.8000 C.2 1 noname -0.0885 24 C17 -2.5731 8.2911 -2.7606 C.3 1 noname 0.0468 25 C18 13.9416 2.8870 0.4380 C.3 1 noname -0.0654 26 C19 -4.7644 8.3628 -2.0057 C.3 1 noname 0.0701 27 C20 -5.6571 8.4063 -0.7639 C.3 1 noname 0.0702 28 C21 -7.8485 8.4781 -0.0091 C.3 1 noname 0.0712 29 C22 -9.3169 8.5118 -0.4375 C.3 1 noname 0.0859 30 H1 1.9197 7.2435 -4.9687 H 1 noname 0.0266 31 H2 1.9685 9.0226 -4.9959 H 1 noname 0.0266 32 H3 1.4371 7.2939 -2.5370 H 1 noname 0.0266 33 H4 1.4860 9.0730 -2.5642 H 1 noname 0.0266 34 H5 3.7982 7.2166 -3.3503 H 1 noname 0.0267 35 H6 3.8471 8.9957 -3.3775 H 1 noname 0.0267 36 H7 4.2808 7.1662 -5.7820 H 1 noname 0.0270 37 H8 4.3297 8.9453 -5.8093 H 1 noname 0.0270 38 H9 -0.4414 7.3208 -4.1553 H 1 noname 0.0267 39 H10 -0.3926 9.0998 -4.1825 H 1 noname 0.0267 40 H11 10.3762 4.5442 -2.8330 H 1 noname 0.0266 41 H12 11.8052 5.3855 -3.4800 H 1 noname 0.0266 42 H13 9.3987 6.7216 -2.1607 H 1 noname 0.0267 43 H14 10.8276 7.5629 -2.8077 H 1 noname 0.0267 44 H15 10.8604 5.4558 -0.5784 H 1 noname 0.0266 45 H16 12.2893 6.2971 -1.2254 H 1 noname 0.0266 46 H17 8.9145 5.8100 -4.4153 H 1 noname 0.0270 47 H18 10.3435 6.6513 -5.0623 H 1 noname 0.0270 48 H19 6.1593 7.1394 -4.1637 H 1 noname 0.0309 49 H20 6.2082 8.9184 -4.1909 H 1 noname 0.0309 50 H21 -0.9240 7.3712 -1.7236 H 1 noname 0.0290 51 H22 -0.8752 9.1503 -1.7508 H 1 noname 0.0290 52 H23 11.8379 3.2784 -1.2507 H 1 noname 0.0266 53 H24 13.2668 4.1197 -1.8977 H 1 noname 0.0266 54 H25 7.9370 7.9874 -3.7430 H 1 noname 0.0309 55 H26 9.3660 8.8287 -4.3900 H 1 noname 0.0309 56 H27 6.4060 7.9821 -6.8353 H 1 noname 0.0572 57 H28 12.3221 4.1900 1.0039 H 1 noname 0.0264 58 H29 13.7510 5.0313 0.3569 H 1 noname 0.0264 59 H30 8.7136 7.9223 -6.6035 H 1 noname 0.0572 60 H31 -2.8026 7.3981 -3.3420 H 1 noname 0.0566 61 H32 -2.7537 9.1771 -3.3692 H 1 noname 0.0566 62 H33 14.3898 2.8899 1.4316 H 1 noname 0.0230 63 H34 13.2996 2.0126 0.3316 H 1 noname 0.0230 64 H35 14.7285 2.8539 -0.3154 H 1 noname 0.0230 65 H36 -4.9939 7.4698 -2.5871 H 1 noname 0.0590 66 H37 -4.9451 9.2489 -2.6143 H 1 noname 0.0590 67 H38 -5.4765 7.5203 -0.1554 H 1 noname 0.0590 68 H39 -5.4276 9.2993 -0.1826 H 1 noname 0.0590 69 H40 -7.6679 7.5920 0.5995 H 1 noname 0.0590 70 H41 -7.6190 9.3711 0.5723 H 1 noname 0.0590 71 H42 -9.5464 7.6188 -1.0188 H 1 noname 0.0601 72 H43 -9.4975 9.3979 -1.0461 H 1 noname 0.0601 73 H44 -12.3157 9.4329 2.0564 H 1 noname 0.2283 74 H45 -11.6723 10.6410 -0.0534 H 1 noname 0.2283 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 1 7 2 5 2 24 1 6 2 26 1 7 3 27 1 8 3 28 1 9 4 29 1 10 5 73 1 11 6 74 1 12 8 9 1 13 8 10 1 14 8 30 1 15 8 31 1 16 9 11 1 17 9 34 1 18 9 35 1 19 10 12 1 20 10 32 1 21 10 33 1 22 11 17 1 23 11 36 1 24 11 37 1 25 12 18 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 15 1 30 13 40 1 31 13 41 1 32 14 16 1 33 14 42 1 34 14 43 1 35 15 19 1 36 15 44 1 37 15 45 1 38 16 20 1 39 16 46 1 40 16 47 1 41 17 21 1 42 17 48 1 43 17 49 1 44 18 24 1 45 18 50 1 46 18 51 1 47 19 22 1 48 19 52 1 49 19 53 1 50 20 23 1 51 20 54 1 52 20 55 1 53 21 23 2 54 21 56 1 55 22 25 1 56 22 57 1 57 22 58 1 58 23 59 1 59 24 60 1 60 24 61 1 61 25 62 1 62 25 63 1 63 25 64 1 64 26 27 1 65 26 65 1 66 26 66 1 67 27 67 1 68 27 68 1 69 28 29 1 70 28 69 1 71 28 70 1 72 29 71 1 73 29 72 1 @SUBSTRUCTURE 1 noname 1