14432
  -OEChem-05042420233D

 46 47  0     1  0  0  0  0  0999 V2000
    5.2840   -1.3084   -1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    1.2330   -1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -1.3187    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    1.3814    1.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -2.7744   -1.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    2.7251   -1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.9002   -1.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    0.8445   -1.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.2205   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.2825   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.4196   -1.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0342    0.3816   -1.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3466    0.4547   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -0.4593   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -1.6155   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.5598   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -0.0335    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    0.0884    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    1.7733   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -1.7744   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    0.7969    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -0.7010    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    2.6036    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -2.5637    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    2.1154    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -2.0270    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    0.8641   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.8356   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -0.9134   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.9083   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    0.1253   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.2001   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.4902   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    1.4131   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    2.1702   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -2.2053   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    0.4299    3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503   -0.2961    3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    3.6303    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -3.5962    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    2.7621    2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -2.6418    3.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   -2.1115   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    2.0272   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.4762    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.5747    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 43  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14432

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.65
10 0.27
11 0.47
12 0.47
13 -0.14
14 -0.14
15 0.66
16 0.66
17 0.08
18 0.08
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.53
33 0.36
34 0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.15
43 0.5
44 0.5
45 0.45
46 0.45
5 -0.57
6 -0.57
7 -0.9
8 -0.9
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 1 5 15 anion
3 2 6 16 anion
6 13 17 19 21 23 25 rings
6 14 18 20 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000386000000001

> <PUBCHEM_MMFF94_ENERGY>
59.3744

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.169

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 201 16984895708326013496
11370993 144 18270977751569810099
11545043 162 18335146375427358102
11552529 35 17345192418336893535
12553582 1 14057272048511554376
12616971 3 16343713126806976294
13224815 77 18411138043211716100
13583140 156 18343022159726161895
13590594 115 17488756567099315848
14508693 111 16372135635607853834
14950920 106 17703248272553201219
151778 21 16343441564825625902
15537594 2 15285648654981118333
17349148 13 15574987407557202808
17809404 112 18271512169834308441
20554085 129 17679282111088338925
20775530 9 15361670199492360259
21033648 29 18411414016367222572
21054139 6 14924524060271315102
21065201 7 18040155097717610606
21703447 108 17098071708643408125
23559900 14 18261395511875716510
268830 7 17060346239979510243
463206 1 16519639574888503067
469060 322 17912630599881603199
5924683 9 17459175426165888225
613672 6 17825674619230525379
633830 44 16271942535415882380
6823239 73 18187372025823924404
90127 26 18411696586581615028

> <PUBCHEM_SHAPE_MULTIPOLES>
489.89
12.61
2.75
2.48
0.03
0.01
-1.11
-0.1
-1.37
0.23
0.21
-0.17
-0.02
4.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.115

> <PUBCHEM_SHAPE_VOLUME>
271.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$