@MOLECULE 101301306 71 76 1 SMALL USER_CHARGES @ATOM 1 O1 1.7555 -0.4640 0.5579 O.3 1 noname -0.2389 2 O2 2.4860 -2.6437 0.6815 O.3 1 noname -0.3648 3 O3 -2.1657 -0.0307 3.2865 O.3 1 noname -0.2717 4 O4 3.7857 0.1651 1.8531 O.3 1 noname -0.2671 5 O5 1.4879 3.9417 -0.2389 O.3 1 noname -0.2717 6 O6 -0.6272 -2.3176 3.0119 O.2 1 noname -0.2898 7 O7 -3.1503 2.3594 3.6739 O.3 1 noname -0.2704 8 O8 8.6028 3.5264 -0.8284 O.3 1 noname -0.2010 9 O9 -0.4061 6.1006 2.8419 O.3 1 noname -0.2750 10 O10 6.2408 -0.0608 1.2561 O.3 1 noname -0.2718 11 O11 8.7791 -0.1111 0.7749 O.2 1 noname -0.2921 12 C1 1.2553 1.7013 1.5549 C.2 1 noname 0.0086 13 C2 0.9394 0.3255 1.3752 C.2 1 noname 0.0687 14 C3 1.4181 -1.8342 0.2117 C.3 1 noname 0.1757 15 C4 -0.1741 -0.2428 2.0260 C.2 1 noname 0.0472 16 C5 0.0971 -2.4038 0.7985 C.3 1 noname 0.0652 17 C6 0.2856 2.5256 2.2225 C.2 1 noname 0.0141 18 C7 2.5430 2.1538 1.0411 C.2 1 noname 0.0236 19 C8 -0.9397 1.9727 2.7227 C.2 1 noname -0.0051 20 C9 -0.2527 -1.6615 2.0091 C.2 1 noname 0.1217 21 C10 -1.1030 0.5695 2.6890 C.2 1 noname 0.0667 22 C11 3.7745 1.4447 1.2858 C.2 1 noname 0.0417 23 C12 5.0043 1.9588 0.7443 C.2 1 noname -0.0046 24 C13 1.2967 -1.9867 -1.3331 C.3 1 noname -0.0097 25 C14 2.5981 3.3315 0.2420 C.2 1 noname 0.0266 26 C15 5.0299 3.2326 0.0897 C.2 1 noname -0.0022 27 C16 0.4857 3.9213 2.4264 C.2 1 noname -0.0180 28 C17 -1.9649 2.8184 3.2159 C.2 1 noname 0.0308 29 C18 3.8131 3.9172 -0.1256 C.2 1 noname -0.0193 30 C19 6.2253 1.2115 0.7783 C.2 1 noname 0.0632 31 C20 -0.5582 4.7612 2.8398 C.2 1 noname 0.0156 32 C21 -1.7854 4.2047 3.2216 C.2 1 noname 0.0054 33 C22 6.2459 3.7617 -0.4023 C.2 1 noname -0.0098 34 C23 7.4432 1.7290 0.2568 C.2 1 noname 0.0461 35 C24 7.4405 3.0151 -0.3280 C.2 1 noname 0.0523 36 C25 8.6872 1.0289 0.2744 C.2 1 noname 0.0958 37 C26 9.8042 2.8735 -0.8087 C.2 1 noname 0.0139 38 C27 9.8658 1.5911 -0.2469 C.2 1 noname 0.0665 39 C28 3.4222 -0.0188 3.2452 C.3 1 noname 0.0423 40 C29 1.1650 3.4020 -1.5120 C.3 1 noname 0.0423 41 C30 -4.0791 2.2948 2.6017 C.3 1 noname 0.0423 42 C31 -0.8075 6.6247 1.5847 C.3 1 noname 0.0423 43 C32 10.9915 3.5199 -1.3801 C.3 1 noname -0.0172 44 H1 -0.7017 -2.2986 0.0643 H 1 noname 0.0406 45 H2 0.1414 -3.4764 0.9872 H 1 noname 0.0406 46 H3 1.0436 -3.0183 -1.5775 H 1 noname 0.0285 47 H4 0.5150 -1.3233 -1.7034 H 1 noname 0.0285 48 H5 2.2464 -1.7252 -1.7998 H 1 noname 0.0285 49 H6 1.3860 4.3497 2.2483 H 1 noname 0.0656 50 H7 3.8170 4.8247 -0.5759 H 1 noname 0.0656 51 H8 -2.5521 4.8218 3.5195 H 1 noname 0.0678 52 H9 2.5728 -2.5390 1.6521 H 1 noname 0.2136 53 H10 6.2591 4.6748 -0.8433 H 1 noname 0.0657 54 H11 -2.3966 -0.8482 2.7978 H 1 noname 0.2182 55 H12 10.7431 1.0599 -0.2033 H 1 noname 0.0688 56 H13 3.4906 -1.0759 3.5019 H 1 noname 0.0535 57 H14 2.4010 0.3281 3.4029 H 1 noname 0.0535 58 H15 4.1019 0.5532 3.8768 H 1 noname 0.0535 59 H16 6.5486 -0.6701 0.5530 H 1 noname 0.2182 60 H17 0.2720 3.8928 -1.8989 H 1 noname 0.0535 61 H18 0.9792 2.3322 -1.4166 H 1 noname 0.0535 62 H19 1.9961 3.5666 -2.1978 H 1 noname 0.0535 63 H20 -5.0354 1.9245 2.9713 H 1 noname 0.0535 64 H21 -3.7007 1.6205 1.8334 H 1 noname 0.0535 65 H22 -4.2141 3.2897 2.1776 H 1 noname 0.0535 66 H23 -0.6845 7.7077 1.5865 H 1 noname 0.0535 67 H24 -1.8541 6.3782 1.4058 H 1 noname 0.0535 68 H25 -0.1921 6.1904 0.7968 H 1 noname 0.0535 69 H26 10.8188 3.7289 -2.4358 H 1 noname 0.0300 70 H27 11.1865 4.4534 -0.8521 H 1 noname 0.0300 71 H28 11.8510 2.8577 -1.2766 H 1 noname 0.0300 @BOND 1 1 13 1 2 1 14 1 3 2 14 1 4 2 52 1 5 3 21 1 6 3 54 1 7 4 22 1 8 4 39 1 9 5 25 1 10 5 40 1 11 6 20 2 12 7 28 1 13 7 41 1 14 8 35 1 15 8 37 1 16 9 31 1 17 9 42 1 18 10 30 1 19 10 59 1 20 11 36 2 21 12 13 2 22 12 17 1 23 12 18 1 24 13 15 1 25 14 16 1 26 14 24 1 27 15 20 1 28 15 21 2 29 16 20 1 30 16 44 1 31 16 45 1 32 17 19 2 33 17 27 1 34 18 22 2 35 18 25 1 36 19 21 1 37 19 28 1 38 22 23 1 39 23 26 1 40 23 30 2 41 24 46 1 42 24 47 1 43 24 48 1 44 25 29 2 45 26 29 1 46 26 33 2 47 27 31 2 48 27 49 1 49 28 32 2 50 29 50 1 51 30 34 1 52 31 32 1 53 32 51 1 54 33 35 1 55 33 53 1 56 34 35 2 57 34 36 1 58 36 38 1 59 37 38 2 60 37 43 1 61 38 55 1 62 39 56 1 63 39 57 1 64 39 58 1 65 40 60 1 66 40 61 1 67 40 62 1 68 41 63 1 69 41 64 1 70 41 65 1 71 42 66 1 72 42 67 1 73 42 68 1 74 43 69 1 75 43 70 1 76 43 71 1 @SUBSTRUCTURE 1 noname 1