19653872
  -OEChem-05052411423D

 53 55  0     0  0  0  0  0  0999 V2000
    3.8869   -1.8859    1.9656 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -3.3320   -0.6250 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    1.3641    0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    0.1631    2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.3578    0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -2.3627    0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    1.6237   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    1.4659   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    0.2972   -2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.8677    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.2832   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    2.7786   -1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -1.4963    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -2.0906    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.9833    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -1.1477   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -2.3795   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -0.1911   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.1899    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -2.9492   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    0.7255   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -0.1905    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    1.6511   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7752    0.7349    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    1.6557   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    2.5691    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    3.5632    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    1.8703   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    0.8042   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    2.4313    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    0.4266   -3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -0.4270   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    0.7541    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    1.5830    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -1.2721   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    0.3502   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    2.6114   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    3.7156   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    2.9170   -2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -3.3482    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -2.3257   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892   -2.9993   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -3.9620   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    0.7355   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -0.9011    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    2.3689   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    0.7391    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884    2.3768   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    2.9832    0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    2.3888    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    3.1580    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    3.7687    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    4.5042    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19653872

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
30
47
50
10
25
31
23
37
3
17
45
48
26
20
14
42
38
33
11
29
46
44
35
15
8
43
12
28
13
19
16
32
4
5
49
36
21
2
24
39
7
40
34
18
41
22
27
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.38
10 0.3
11 0.3
13 0.5
14 0.1
15 -0.09
16 -0.05
17 -0.14
18 0.05
19 0.81
2 -0.08
20 0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
3 -0.43
4 -0.57
40 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.66
6 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 acceptor
1 6 donor
5 2 14 15 16 17 rings
6 18 21 22 23 24 25 rings
6 5 7 8 9 10 11 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>
4

> <PUBCHEM_CONFORMER_ID>
012BE4F000000001

> <PUBCHEM_MMFF94_ENERGY>
84.9956

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272376398895175596
11640471 11 18114749334280329254
12035759 4 18339375088447209968
12403259 118 18187918431473669947
12422481 6 17606648449981563192
12596599 1 16988548118307250805
12788726 201 18130795507744127344
13140716 1 18341314644138716875
13583140 156 17024576812199923091
14713325 29 17389398313295437610
14790565 3 18200887166913373225
16752209 62 18058172717415621672
17818456 19 18268981004263004834
17980427 23 18265589101333821474
19319366 153 18261106366378143499
19765921 60 18040996275715783370
20600515 1 17846204562440480592
20715895 44 17901654982829707133
21756936 100 17605289565099082830
21864079 5 18260268581045009638
22907989 373 18268980059533957887
23227448 37 18188218718127413151
23557571 272 17987518285267613994
23558518 356 17762346808155830041
23559900 14 18045500803346824635
338550 245 17838060295188277161
394222 165 18113901533073451370
469060 322 17462308024607914651
474 4 17676203610840315862

> <PUBCHEM_SHAPE_MULTIPOLES>
541.65
8.75
3.87
1.93
1.79
0.24
-0.19
-3.52
-1.43
0.49
-0.22
-1.41
-0.43
-2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1129.452

> <PUBCHEM_SHAPE_VOLUME>
309.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$