1102219
  -OEChem-04192421183D

 46 48  0     1  0  0  0  0  0999 V2000
   -1.8522    2.0162    0.0927 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    2.7214    1.7137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -2.1165    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -2.8407   -0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554    1.3004    0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -0.6392   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.5772    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.2087    0.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    1.1090   -0.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7373   -0.2928    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    1.9999    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -1.0370   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556   -0.1404    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.2363    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    1.0262   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -0.5517    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.5197    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.9170   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.4603    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -3.4515    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -3.4680    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    0.2131   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    0.2988   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -0.4801   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    0.0837   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    1.1640    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    1.5846    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517   -0.1756    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -0.9050    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    2.8908   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    2.3461    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -1.8906    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.4374   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045    2.0215   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    0.6165   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773    0.3943   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.2789   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -3.7835   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -4.1178    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    1.8567    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -3.1113    2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -2.7987    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -4.4771    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -1.3445   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8114   -0.2551   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    1.8975    0.5242 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>
1102219

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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>
0010D18B00000001

> <PUBCHEM_MMFF94_ENERGY>
57.4963

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18334576824130373349
10411042 1 17761777660692291827
10835480 77 18200308944288336056
10906281 52 17844833488779086152
11578080 2 17387680610477869327
12236239 1 17240481416276007380
12516196 113 17489869336816822448
12788726 201 17917150472897666784
12838862 33 18337936948559921588
13257819 101 16950830415693747039
13402501 40 18272654553999537468
13544592 145 18272086144947731657
14790565 3 18339364045933051505
14931854 50 18341898446337182044
15183329 4 18412825763712086448
15849732 13 17894633668645541461
15927050 60 18409728473775123819
18608769 82 18337678628395618587
20567600 254 18334011679174357199
21267235 1 18339928212301123241
21279426 13 18412269419661291054
21360443 120 18113623361744684138
22122407 14 15647348406791640813
2215653 11 18060699498542721388
23559900 14 18129936909342647841
249057 3 18261116301143764836
3004659 81 18409452467081895900
3178227 256 18337687381485902417
335352 9 18342739641779227685
340366 18 17968666028759565508
4073 2 18263084478586222784
5265222 85 18190753110015663164
5283173 99 18341897372817462472
59755656 215 18272375239602204790
59755656 520 18410288116550233119
6138700 20 18341898459127118550
7226269 152 18343869917571994648

> <PUBCHEM_SHAPE_MULTIPOLES>
509.33
15.52
3.28
1.11
10.61
2.9
-0.01
-5.86
5.55
-0.16
-1.44
0.01
-0.17
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.322

> <PUBCHEM_SHAPE_VOLUME>
292.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$