@MOLECULE 227511 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 6.7599 -5.4005 -7.0060 O.2 1 noname -0.2583 2 C1 6.8170 -4.4203 -6.2324 C.2 1 noname 0.0893 3 O2 7.8374 -3.5418 -6.3302 O.3 1 noname -0.2098 4 C2 5.8299 -4.2349 -5.2715 C.2 1 noname 0.0132 5 C3 8.4563 -3.3095 -7.5869 C.3 1 noname 0.0457 6 C4 5.8936 -3.1210 -4.3916 C.2 1 noname 0.0190 7 C5 4.7555 -5.1588 -5.1676 C.2 1 noname 0.0070 8 C6 4.8931 -2.9166 -3.3917 C.2 1 noname 0.0103 9 C7 3.7505 -4.9349 -4.1879 C.2 1 noname -0.0621 10 C8 5.1261 -1.9086 -2.4580 C.2 1 noname -0.0264 11 C9 3.8055 -3.8338 -3.3154 C.2 1 noname -0.0026 12 N1 2.6517 -5.6532 -3.9150 N.3 1 noname -0.0431 13 N2 5.5253 -0.6690 -2.7961 N.2 1 noname -0.2200 14 N3 5.1699 -2.1458 -1.1318 N.3 1 noname 0.0236 15 C10 2.6828 -3.9034 -2.4897 C.2 1 noname -0.0287 16 C11 1.9969 -5.0488 -2.9009 C.2 1 noname -0.1032 17 C12 5.9173 -0.1391 -1.6496 C.2 1 noname -0.0237 18 C13 5.7242 -1.0579 -0.6181 C.2 1 noname 0.1131 19 C14 6.5570 1.0820 -1.3779 C.2 1 noname 0.0707 20 N4 6.1632 -0.8124 0.6356 N.2 1 noname -0.2600 21 N5 7.0072 1.2565 -0.1259 N.2 1 noname -0.2681 22 N6 6.8491 2.1030 -2.2187 N.3 1 noname -0.0774 23 C15 6.8242 0.3578 0.8848 C.2 1 noname 0.0825 24 C16 8.0310 2.1333 -3.1018 C.3 1 noname 0.0366 25 C17 5.9841 3.2593 -2.0600 C.3 1 noname 0.0285 26 N7 7.3569 0.7287 2.0949 N.3 1 noname -0.0549 27 C18 8.6274 3.5672 -3.2173 C.3 1 noname 0.0625 28 C19 9.2217 1.2032 -2.7852 C.3 1 noname -0.0469 29 C20 6.8477 4.5135 -1.7296 C.3 1 noname 0.0599 30 C21 8.2774 -0.1536 2.7988 C.3 1 noname 0.0380 31 C22 7.1931 2.0889 2.5635 C.3 1 noname 0.0299 32 O3 8.2603 4.4276 -2.0998 O.3 1 noname -0.3783 33 C23 9.4894 0.5886 3.4874 C.3 1 noname 0.0625 34 C24 7.5094 -0.9589 3.8489 C.3 1 noname -0.0468 35 C25 8.5726 2.8133 2.5589 C.3 1 noname 0.0600 36 O4 9.6781 1.9791 3.0191 O.3 1 noname -0.3783 37 H1 8.6890 -4.2639 -8.0592 H 1 noname 0.0536 38 H2 7.7792 -2.7431 -8.2263 H 1 noname 0.0536 39 H3 9.3760 -2.7431 -7.4398 H 1 noname 0.0536 40 H4 6.7192 -2.4155 -4.4846 H 1 noname 0.0638 41 H5 4.7031 -6.0243 -5.8281 H 1 noname 0.0651 42 H6 2.3679 -6.4988 -4.3888 H 1 noname 0.1522 43 H7 4.8547 -2.9638 -0.6302 H 1 noname 0.1559 44 H8 2.4023 -3.2122 -1.6950 H 1 noname 0.0643 45 H9 1.0639 -5.4253 -2.4813 H 1 noname 0.0789 46 H10 7.5346 1.7448 -3.9910 H 1 noname 0.0492 47 H11 5.5236 3.4157 -3.0355 H 1 noname 0.0459 48 H12 5.3617 3.0416 -1.1921 H 1 noname 0.0459 49 H13 9.7112 3.4728 -3.1510 H 1 noname 0.0582 50 H14 8.1736 4.0367 -4.0901 H 1 noname 0.0582 51 H15 9.3358 1.1141 -1.7048 H 1 noname 0.0247 52 H16 9.0371 0.2181 -3.2136 H 1 noname 0.0247 53 H17 10.1328 1.6208 -3.2136 H 1 noname 0.0247 54 H18 6.4613 5.3290 -2.3410 H 1 noname 0.0580 55 H19 6.8621 4.6060 -0.6437 H 1 noname 0.0580 56 H20 8.6476 -0.7900 1.9951 H 1 noname 0.0493 57 H21 6.5547 2.5754 1.8260 H 1 noname 0.0459 58 H22 6.8618 2.0018 3.5983 H 1 noname 0.0459 59 H23 9.2465 0.6853 4.5456 H 1 noname 0.0582 60 H24 10.3981 0.0699 3.1820 H 1 noname 0.0582 61 H25 7.8138 -0.6397 4.8457 H 1 noname 0.0247 62 H26 6.4396 -0.7911 3.7246 H 1 noname 0.0247 63 H27 7.7277 -2.0195 3.7246 H 1 noname 0.0247 64 H28 8.8127 3.0379 1.5197 H 1 noname 0.0580 65 H29 8.5135 3.6187 3.2910 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 12 1 12 9 11 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 16 2 20 17 19 1 21 17 18 2 22 18 20 1 23 19 21 2 24 19 22 1 25 20 23 2 26 21 23 1 27 24 22 1 28 22 25 1 29 23 26 1 30 24 27 1 31 24 28 1 32 25 29 1 33 30 26 1 34 26 31 1 35 27 32 1 36 29 32 1 37 30 33 1 38 30 34 1 39 31 35 1 40 33 36 1 41 35 36 1 42 5 37 1 43 5 38 1 44 5 39 1 45 6 40 1 46 7 41 1 47 12 42 1 48 14 43 1 49 15 44 1 50 16 45 1 51 24 46 1 52 25 47 1 53 25 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 33 59 1 65 33 60 1 66 34 61 1 67 34 62 1 68 34 63 1 69 35 64 1 70 35 65 1 @SUBSTRUCTURE 1 noname 1