53383353
  -OEChem-04192416003D

 52 56  0     1  0  0  0  0  0999 V2000
   -1.3943    0.6831   -2.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -1.0286   -1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -3.2447   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5300   -1.0158    1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    0.8890   -0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073    1.0047   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -0.6399    1.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.7202   -2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.0244   -3.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    2.4129   -2.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.6812   -1.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9073    1.0468   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    1.4962    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.4428   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    0.7149    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.2104    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    2.8453    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846    0.4908    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    1.2887    2.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    3.4060    2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -2.6576    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    2.6283    3.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    0.5378    1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -0.0625   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -3.5780    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    0.0314    1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -0.5689   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -4.8095    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -0.5219    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -4.5540   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3022   -1.5672    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    0.8325   -3.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    3.0014   -4.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    3.9210   -2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    2.9036   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    1.9787   -3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    2.7041   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    1.3822    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    3.5268    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    0.6873    3.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    4.4511    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680    3.0617    4.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    0.9661    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.1388   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -3.3919    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    0.0707    2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4248   -0.9857   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -5.7639    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -5.1631   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505   -0.8095   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8136   -2.4433   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2480   -1.9116    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  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 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383353

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
22
20
19
21
11
16
4
13
15
12
17
6
7
5
14
23
2
3
10
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.57
10 -0.2
11 0.46
12 0.57
13 0.12
14 0.63
15 0.18
16 0.53
17 -0.15
18 0.12
19 -0.15
2 -0.57
20 -0.15
21 0.05
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.28
30 -0.01
31 0.28
32 0.1
33 0.1
34 0.1
35 0.1
36 0.1
38 0.37
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.48
6 -0.55
7 -0.63
8 -0.19
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
5 3 21 25 28 30 rings
6 13 15 17 19 20 22 rings
6 18 23 24 26 27 29 rings
6 5 7 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
032E90B900000001

> <PUBCHEM_MMFF94_ENERGY>
104.7076

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.798

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18267892556218334172
11488393 25 17677073294715774012
13135754 10 16908075704021034254
13533116 47 18413674617460506115
13583140 156 18131055018669295517
14114206 34 15649047053550946709
14863182 85 18337389464883823532
15142526 21 17341513499664101913
15324884 4 17899946427268592724
15878777 1 12578806351106030572
19315092 285 18060698390805260419
1979834 28 18335413625656760355
20600515 1 17693386533572198396
20775530 9 17972328308691921539
21756936 100 16911699033021792104
23523787 8 17832462986344031078
23559900 14 18187086118625411501
25222932 49 17487047015386220439
3380486 145 17766798838116522158
376196 1 16375544156056480365
484985 159 16898213037180136650
563151 74 17771308012147446561
57816373 69 17988082171936110327
58260988 521 18335684045852115770
621550 5 18121217576413244870
7288768 16 17197388428884504008
86090 222 18186807954863765523

> <PUBCHEM_SHAPE_MULTIPOLES>
599.55
10.42
5.16
3.24
28.32
6.19
-0.9
6.7
5.09
-9.3
-0.46
-2.88
-4.05
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1322.776

> <PUBCHEM_SHAPE_VOLUME>
320.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$