5310801
  -OEChem-04182421113D

 33 35  0     0  0  0  0  0  0999 V2000
   -6.3148    1.9302    0.5883 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    1.9726   -0.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    0.1045   -0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -1.8787    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -0.3411    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.8209   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.2458   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -0.5852    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.6835   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -1.5087    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -1.6750    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    1.5113   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.7817    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.2417   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.3620    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.4853    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    0.8160    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025   -1.1995   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5971    0.9149    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -1.1006   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -0.0434   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.5440   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -2.3461    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -2.6626    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165    2.0774   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    1.7072   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    1.1099    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -1.1388   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    1.3455    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156    1.5900    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -2.0290   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422   -1.8466   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2710    0.0339   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310801

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 -0.15
11 -0.15
12 0.56
13 0.47
14 0.1
15 -0.14
16 -0.05
17 -0.15
18 -0.15
19 0.19
2 -0.36
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
27 0.15
28 0.4
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.6
6 0.08
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
5 2 3 6 7 12 rings
6 14 17 18 19 20 21 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0051095100000001

> <PUBCHEM_MMFF94_ENERGY>
65.7684

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13912612670635545597
10299344 5 18272933830628160687
10354089 29 8502655913744810570
10411042 1 17684928008728846178
10595046 47 18411417306628493875
10693767 8 18128544769853143742
11128504 68 18408882944984583739
11646440 116 16226053275338486749
12107183 9 17620758280325367611
12236239 1 18343018882708026631
12730499 353 17603590703290542826
12788726 201 17703233910266245169
13167372 99 18335701581270050904
13533116 47 16515955970421877274
13673619 4 12751251298369468184
13685833 64 12679463101290547597
13690498 29 17916013746127415671
13955234 65 17313657136477867802
14251752 14 18131631158324325351
14528608 73 18412543236425982292
14681490 219 18334856112710813132
15183329 4 18343299254337156021
15461852 350 14201397222966953827
15537594 2 15841550773454946039
16993438 75 18117282660442729915
17834072 33 18344142601035097001
1813 80 12031516526723200642
18222031 100 15339116840361764088
20157964 124 18259985972650574130
21033648 29 15936402313316056855
21150785 3 18335697274251030111
21267235 1 17988921215651358711
21298829 104 18335144232497809492
21637258 2 13110968591521664300
220451 1 17989208136018944195
221357 26 18335136475691485556
2297311 6 16917068876339347713
23081809 10 18413101745636648179
23198884 109 18335137596962389875
23402539 116 18272087201414285988
23402655 69 18411136952569916074
23522609 53 18058471875205843809
23536379 177 18412262822411688835
23559900 14 17131538523141277537
239999 70 15195279846561920410
2767999 5 17458059386997587604
2838139 119 17894345592346366100
2916195 48 16805320002980448717
29717793 49 18131075909621870918
300161 21 18412259536545475155
3004659 81 18272650100329766270
314173 85 15195566801600338251
328310 630 18187655725330301061
335352 9 18334581240348420030
34797466 226 16343698884668951976
4073 2 18040441026533631626
4325135 7 18413106156135291253
4340502 62 15791450418234139256
465052 167 9655578522005564424
542803 24 18334573529927107571
543368 44 18334574672705081805

> <PUBCHEM_SHAPE_MULTIPOLES>
402.31
17.82
1.71
0.97
7.38
0.03
0.03
4.93
5.1
-0.71
0.05
0.47
-0.01
-1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.552

> <PUBCHEM_SHAPE_VOLUME>
216.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$