@MOLECULE DB00895 65 66 1 SMALL USER_CHARGES @ATOM 1 S1 -6.8347 -1.7010 1.9504 S.3 1 noname -0.1323 2 C1 -6.2032 -2.2640 3.5814 C.3 1 noname 0.0369 3 C2 -5.6934 -2.6163 0.8505 C.3 1 noname 0.0791 4 C3 -4.7868 -2.7450 3.1626 C.3 1 noname 0.1090 5 C4 -6.0770 -1.0636 4.5215 C.3 1 noname -0.0486 6 C5 -7.0124 -3.4294 4.1542 C.3 1 noname -0.0486 7 N1 -4.4834 -2.6226 1.7002 N.3 1 noname -0.2907 8 C6 -5.5699 -2.1445 -0.6270 C.3 1 noname 0.1125 9 C7 -4.5986 -4.1300 3.5845 C.2 1 noname 0.1445 10 N2 -4.6985 -2.9842 -1.4719 N.3 1 noname -0.0691 11 C8 -5.1232 -0.6873 -0.8008 C.2 1 noname 0.0472 12 O1 -3.6760 -4.4225 4.3755 O.2 1 noname -0.2491 13 O2 -5.4211 -5.0946 3.1203 O.3 1 noname -0.2136 14 C9 -5.1871 -4.3635 -1.5365 C.2 1 noname 0.0432 15 O3 -5.8623 0.1262 -1.3960 O.2 1 noname -0.2900 16 N3 -3.9406 -0.2865 -0.3145 N.3 1 noname -0.0740 17 O4 -6.2504 -4.7767 -1.0257 O.2 1 noname -0.2945 18 C10 -4.1976 -5.2185 -2.3239 C.3 1 noname 0.0464 19 C11 -3.5300 1.0529 -0.4743 C.3 1 noname 0.0027 20 C12 -4.6702 -6.6080 -2.2727 C.2 1 noname -0.0512 21 C13 -2.1541 1.2445 0.1668 C.3 1 noname -0.0401 22 C14 -4.1504 -7.4652 -1.2521 C.2 1 noname -0.0548 23 C15 -5.6561 -7.0364 -3.2155 C.2 1 noname -0.0548 24 C16 -1.7085 2.6978 -0.0066 C.3 1 noname -0.0501 25 C17 -4.6360 -8.8127 -1.1641 C.2 1 noname -0.0599 26 C18 -6.1531 -8.3803 -3.1405 C.2 1 noname -0.0599 27 C19 -0.3326 2.8894 0.6344 C.3 1 noname -0.0283 28 C20 -5.6227 -9.2323 -2.1172 C.2 1 noname -0.0615 29 C21 0.1130 4.3428 0.4611 C.3 1 noname 0.0912 30 N4 1.4278 4.5258 1.0736 N.3 1 noname -0.3194 31 C22 -0.8521 5.2280 1.1066 C.2 1 noname 0.1437 32 O5 -1.4575 6.0897 0.4333 O.2 1 noname -0.2496 33 O6 -1.0907 5.1157 2.4306 O.3 1 noname -0.2140 34 H1 -5.8358 -3.6389 0.5009 H 1 noname 0.0604 35 H2 -4.0464 -2.1190 3.6606 H 1 noname 0.0588 36 H3 -6.1130 -1.4065 5.5555 H 1 noname 0.0245 37 H4 -5.1289 -0.5576 4.3394 H 1 noname 0.0245 38 H5 -6.8991 -0.3714 4.3394 H 1 noname 0.0245 39 H6 -6.9852 -3.3901 5.2431 H 1 noname 0.0245 40 H7 -8.0453 -3.3565 3.8138 H 1 noname 0.0245 41 H8 -6.5833 -4.3717 3.8138 H 1 noname 0.0245 42 H9 -3.5496 -2.5510 1.3221 H 1 noname 0.1242 43 H10 -6.5809 -2.2677 -1.0152 H 1 noname 0.0592 44 H11 -3.8701 -2.6555 -1.9472 H 1 noname 0.1319 45 H12 -5.8179 -5.5601 3.8602 H 1 noname 0.2213 46 H13 -3.3741 -0.9753 0.1596 H 1 noname 0.1310 47 H14 -4.2498 -4.9116 -3.3685 H 1 noname 0.0411 48 H15 -3.2441 -5.1957 -1.7962 H 1 noname 0.0411 49 H16 -3.4268 1.1966 -1.5498 H 1 noname 0.0432 50 H17 -4.2522 1.6450 0.0879 H 1 noname 0.0432 51 H18 -2.2797 1.0794 1.2368 H 1 noname 0.0279 52 H19 -1.4543 0.6310 -0.4008 H 1 noname 0.0279 53 H20 -3.3979 -7.0983 -0.5541 H 1 noname 0.0625 54 H21 -6.0227 -6.3499 -3.9787 H 1 noname 0.0625 55 H22 -1.5829 2.8629 -1.0767 H 1 noname 0.0268 56 H23 -2.4083 3.3113 0.5610 H 1 noname 0.0268 57 H24 -4.2673 -9.4952 -0.3984 H 1 noname 0.0622 58 H25 -6.9087 -8.7420 -3.8380 H 1 noname 0.0622 59 H26 -0.4582 2.7243 1.7045 H 1 noname 0.0288 60 H27 0.3672 2.2760 0.0668 H 1 noname 0.0288 61 H28 -5.9903 -10.2569 -2.0605 H 1 noname 0.0622 62 H29 0.1833 4.6254 -0.5893 H 1 noname 0.0571 63 H30 2.0025 3.7227 1.2852 H 1 noname 0.1191 64 H31 1.7613 5.4554 1.2852 H 1 noname 0.1191 65 H32 -1.1339 4.1871 2.6703 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 8 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 11 15 2 16 11 16 1 17 14 17 2 18 14 18 1 19 16 19 1 20 18 20 1 21 19 21 1 22 20 22 2 23 20 23 1 24 21 24 1 25 22 25 1 26 23 26 2 27 24 27 1 28 25 28 2 29 26 28 1 30 27 29 1 31 29 30 1 32 29 31 1 33 31 32 2 34 31 33 1 35 3 34 1 36 4 35 1 37 5 36 1 38 5 37 1 39 5 38 1 40 6 39 1 41 6 40 1 42 6 41 1 43 7 42 1 44 8 43 1 45 10 44 1 46 13 45 1 47 16 46 1 48 18 47 1 49 18 48 1 50 19 49 1 51 19 50 1 52 21 51 1 53 21 52 1 54 22 53 1 55 23 54 1 56 24 55 1 57 24 56 1 58 25 57 1 59 26 58 1 60 27 59 1 61 27 60 1 62 28 61 1 63 29 62 1 64 30 63 1 65 30 64 1 66 33 65 1 @SUBSTRUCTURE 1 noname 1