16950
  -OEChem-06042102353D

 38 37  0     1  0  0  0  0  0999 V2000
   -3.0851    2.2611   -0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9938    1.2983   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    2.2255   -1.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.1936   -2.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    1.0318    2.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.3678    2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -1.1060   -0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -1.2694   -0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -0.4895    1.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -3.1932   -0.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.4231    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.3112   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    0.4007    1.1540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3024   -2.1473   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.3351   -0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6153    0.7698    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.8397   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797    1.3360   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.8672   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.6926    1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -1.0517    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    0.2575    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -0.6900   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -1.9980   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    0.9956    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -2.7964    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -2.7789   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    0.7370    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    1.8129   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    0.1502   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -1.6075   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386    0.0502    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360   -1.1485    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -3.8875   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -3.5416   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    2.8698   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    2.5910   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.9830    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 36  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16950

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
20
40
33
46
62
43
36
53
48
39
70
71
66
81
60
21
57
41
68
45
35
28
2
63
74
34
73
16
52
13
38
42
54
44
24
59
47
67
7
29
72
3
26
56
50
18
27
19
5
82
12
32
14
37
6
58
55
64
65
79
31
78
8
30
25
76
51
69
9
11
61
22
77
17
4
10
75
15
80
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.85
13 0.33
14 0.25
15 0.43
16 0.06
17 0.55
18 0.66
19 0.66
2 -0.57
20 0.66
3 -0.65
31 0.4
32 0.36
33 0.36
34 0.4
35 0.4
36 0.5
37 0.5
38 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.82
8 -0.7
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000423600000001

> <PUBCHEM_MMFF94_ENERGY>
27.8898

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.279

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15195566801631823827
11725454 13 17274248569611331514
12596602 18 17385723637971849472
12633257 1 16950281801876877043
12670546 177 16128648661483661329
12788726 201 17394743112402079554
13103583 49 16732975406021251056
14123255 352 18130776910751370448
14178342 30 18335980986173251898
14251740 57 11603409545888816569
14251764 30 15792561956060806530
14252887 29 11891337581790667374
18186145 218 17988659475189484599
193927 3 10953457410245399443
19752476 56 17203337654120366929
21864079 5 18116729584406930085
22749437 52 18335989675234502381
23557571 272 17701831087847961263
23559900 14 18116443531443870547
2838139 119 16415472792460315728
7097593 13 17240756298425126226
7808743 9 18124325058187372964

> <PUBCHEM_SHAPE_MULTIPOLES>
356.45
9.9
2.48
2.1
7.1
1.29
-0.19
-5.48
3.82
0.25
-0.6
-2.78
-0.99
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.215

> <PUBCHEM_SHAPE_VOLUME>
211.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
