1102220
  -OEChem-04252403583D

 46 48  0     1  0  0  0  0  0999 V2000
   -1.8467   -1.9522    0.0852 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -2.7547   -1.5969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    2.1358   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    2.9214    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -1.3843   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    0.6407    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.5563    0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -1.2435   -0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -0.9358    0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6904    0.4260   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -1.8770    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.1520    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.2332    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -1.1414    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1531   -1.5916    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.6176    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -0.4715    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    1.9739    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -1.4739   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.4601   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    3.4345   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.2403    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434   -0.3539    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    0.4237    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030   -0.1731    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -1.2692   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   -0.7540    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283    0.2676   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    1.0680    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132   -2.7297    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -2.2746   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    1.9957   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    1.5605    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9763   -0.9494    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   -1.7810   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2412   -2.5475    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    0.2997    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    3.8113    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    4.1293   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -1.9162   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    3.0589   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.7609   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    4.4342   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.3080    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892    0.1546    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093   -2.0278   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 22  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1102220

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
11 0.18
12 0.18
13 -0.18
14 -0.14
16 -0.09
17 0.1
18 0.81
19 0.5
2 -0.38
20 0.28
22 0.71
23 0.05
24 -0.15
25 -0.15
26 -0.01
3 -0.43
37 0.37
4 -0.57
40 0.37
44 0.15
45 0.15
46 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 13 14 16 17 rings
5 5 23 24 25 26 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0010D18C00000001

> <PUBCHEM_MMFF94_ENERGY>
57.0812

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342447180639937322
10906281 52 18265354891991739555
1100329 8 18263926707775781643
11578080 2 12966034241924814465
12166972 35 18341333374279903121
12236239 1 17458062646946570866
12516196 113 18334293171441531202
13140716 1 18268149945070462315
13402501 40 18272087188788093890
140371 6 18339655481350274019
14117953 113 18412827967114498151
14955137 171 18341050817187536049
15849732 13 18342454863249772167
15927050 60 17621040189146944580
167882 2 18044382857292152813
17492 89 17975416029658922803
18336668 15 18113621183478691237
19611394 137 18188784966510996187
20642791 13 18270125604568145753
20642791 178 18335997419039697853
21033648 29 17917134070823569842
21267235 1 18409171030285319211
21360443 120 17754748452706643100
22224240 67 17703505571085090719
2297311 6 18410579461688531670
23402539 116 18410569582815637383
23557571 272 18340772546039903382
23559900 14 18411411843593747441
24941158 1 13457375480893312532
25019877 29 17561362889926610022
3004659 81 17967813868661579732
335352 9 18408602557362735989
3383291 50 18260550069413707027
350125 39 18343864424836220328
59755656 215 18343024346445069214

> <PUBCHEM_SHAPE_MULTIPOLES>
509.33
16.14
3.35
0.97
6.79
2.95
-0.23
-7.43
4.11
-0.25
-1.36
0.6
-0.01
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.559

> <PUBCHEM_SHAPE_VOLUME>
292.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$