5143680
  -OEChem-06282409283D

 33 32  0     0  0  0  0  0  0999 V2000
   -2.1814   -1.7824    1.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    2.1675   -0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    0.7267    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448    1.7003    0.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    2.0664   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239   -1.4650   -0.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -0.8879   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -2.0068    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -0.4018    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -2.5129   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.7038   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -1.1829    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.0288   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    0.2942    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    1.1707    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    1.4390    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -0.0343   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -1.2442   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -1.6464    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -2.8486    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -0.0331    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.2445    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -3.3318   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -2.8917   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.3360   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    1.5650   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.9066   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    0.8496   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.2896   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.5692    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -0.5839    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    2.4762   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005    2.4423    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5143680

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
34
17
22
3
25
66
88
20
30
21
97
19
10
72
60
83
41
27
24
56
49
11
64
44
9
18
45
100
5
57
15
37
77
94
14
96
103
69
13
62
40
47
2
99
8
53
82
108
87
104
101
33
16
42
7
105
55
89
98
43
110
29
51
59
52
106
74
63
46
4
31
70
39
54
73
65
91
107
90
26
68
92
50
61
81
93
75
85
79
12
95
38
36
48
6
71
78
86
80
35
67
84
109
28
102
58
76
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.3
11 0.06
12 0.57
13 0.06
14 0.06
15 0.66
16 0.66
2 -0.65
27 0.37
3 -0.57
32 0.5
33 0.5
4 -0.65
5 -0.57
6 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 2 3 15 anion
3 4 5 16 anion
4 7 8 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
004E7C8000000001

> <PUBCHEM_MMFF94_ENERGY>
7.9771

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.789

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 8790615801103633822
12633257 1 16153714257821075238
13740256 8 8718829795069853694
13955234 65 18121507847494423811
14123255 352 18411418410081596117
14123256 34 8862654741919331561
1420 369 10737286844302890348
14251732 14 15841253923038686445
14251764 75 18342185448673435281
14576447 43 10592050163499930646
14774955 27 18340202995201828735
15188451 53 14996578325846505473
17834072 32 18412826923485040700
193927 3 10809340023199022482
19784866 240 8646766716374448007
20374829 77 9151179744195162967
20388580 30 10087631615887241234
20621476 21 12324783671754204616
20621476 66 18337675317223649124
20645477 56 17844820385039724430
20767249 142 9151173151657513108
21401589 2 18335146380012287739
22765269 38 18261383396311304293
23403322 49 9439410120215018910
23590187 49 18411699880969126351
270888 7 18413107251426116273
2767999 5 18343293764983953328
2838139 119 18341604889301060308
293599 30 18342177773708801550
3014063 24 12324252693368575049
351380 3 8502654800794724312
4259306 186 9799685991750609721
465052 167 8141784115618219393
5104073 3 18187652358223660483
59345606 38 18341894082534409863
59682541 35 18336559287473056027
59682541 52 16630259008875686596
7062679 13 9367347024498103636
76465 3 8935000364922032638
77188 2 17402897717524928446
7808743 9 18411134770515357834
7970288 3 8790892869460125720

> <PUBCHEM_SHAPE_MULTIPOLES>
294.94
14.54
2.63
0.96
4.49
0.38
-0.08
-15.01
-1.98
-0.49
0.27
-0.07
-0.04
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.465

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
