56279810
  -OEChem-04262411183D

 46 48  0     0  0  0  0  0  0999 V2000
    2.5407    2.3216    0.6264 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    2.4908    2.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    2.9502   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    1.0954   -1.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -2.3091   -0.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -3.9380   -1.6870 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1274   -4.3360    0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.7280    0.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    1.0913   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -3.5403   -0.5169 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9343    2.8930   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.7218    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    3.4632   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.0236    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    2.7312   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527    1.5992   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    0.5899    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -0.1325   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    0.1246   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.3132    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -1.2439   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -1.6817    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900   -1.3251    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -2.1472   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012   -1.6553    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -2.9235    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -3.2780    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    3.5930   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    2.1915    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    3.7239    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    4.5167   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    3.4579   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    0.9818    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.0416    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    3.2621   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    1.7078   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    1.6115    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786   -0.2667   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357   -0.0193   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    0.8102   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    0.0262    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -1.5703   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -2.3560    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -1.0579    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -3.5061    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -4.1394   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
56279810

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
137
36
49
133
63
68
67
74
121
107
28
103
45
37
50
97
143
136
51
73
30
85
125
142
32
98
91
119
54
6
29
81
65
58
9
31
22
89
135
88
139
57
75
72
8
38
96
113
130
129
15
90
111
80
122
110
79
42
94
117
64
60
99
124
39
84
12
115
126
87
104
23
101
41
86
61
13
55
76
140
116
106
46
70
120
132
66
78
77
4
43
105
40
3
62
20
19
33
69
44
127
93
100
24
48
123
2
21
71
118
109
59
138
18
52
102
131
108
82
53
16
56
92
128
35
141
25
47
27
83
34
114
10
95
26
17
14
7
5
11
134
112

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 0.91
11 0.06
14 0.36
15 0.36
16 0.57
17 -0.01
18 0.48
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.04
24 0.13
25 -0.15
26 -0.15
27 -0.01
3 -0.65
37 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.28
6 -0.52
7 -0.52
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 9 donor
5 5 23 25 26 27 rings
6 17 19 20 21 22 24 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
035AC30200000001

> <PUBCHEM_MMFF94_ENERGY>
41.1449

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.924

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 16612029058568128459
12539773 59 16259793713982406409
12712778 12 17612858306513245290
13122387 1 17688023111715305251
1361 2 18124305263153279919
14114206 34 17401476049326733526
14251740 79 16901596243127846246
14251757 5 17761793762191914494
14725015 67 18047455748126977467
15635459 17 18338512044991696115
17093844 170 18336255842647063817
17974551 9 17416402056960330617
19930381 70 18338509842017105183
20764821 26 18265604553982502823
20775438 99 18051374532233440103
20775530 9 18266744588658235343
21285901 2 18042103497458578925
22113638 7 17183899710529077815
238 59 17471850780720670275
238918 7 18127119995496878394
3493558 16 13413566612583865340
35225 105 17977948986457903615
3737641 26 18197240185152676294
4403749 210 17906703132670902544
5309563 4 17469888148518587963
6287921 2 17764613287788651931
6433294 58 18410293588216839031
66674814 147 16685088659923618471

> <PUBCHEM_SHAPE_MULTIPOLES>
509.34
7.04
6.13
1.62
4.35
3.49
0.12
2.5
0.53
-1.82
-0.93
-0.29
-0.09
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1070.789

> <PUBCHEM_SHAPE_VOLUME>
287.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$