5324289
  -OEChem-04232409023D

 44 48  0     1  0  0  0  0  0999 V2000
   -1.3885    1.2918   -0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    3.7201    0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.0376   -0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -1.8716   -0.4179 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7655    0.1552   -0.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7093    0.0066    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -1.4317    0.7967 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0563    1.5209   -0.6795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4641   -0.3120   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.6740   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -2.3875    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.6919   -1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.8940    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -0.0007   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    2.5185    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    1.0131    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    2.2774    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -2.5195    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -1.2353   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -0.5994   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -1.8825    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    4.6274   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -0.6683   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -1.5447    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.9650   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    0.4241   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -0.3498   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -2.4787    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -3.3966    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -2.4701   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -1.8807   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.8816    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    3.0296    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -3.4795    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   -1.6553   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -1.4360    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   -0.1505   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -2.4292    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229    5.5778   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    4.2747   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    4.8183   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0144   -0.0165   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2760   -0.8677    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -1.5807   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5324289

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.08
15 -0.06
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.36
20 0.08
21 -0.15
22 0.28
23 0.28
3 -0.36
32 0.15
33 0.15
34 0.15
38 0.15
4 -0.81
5 0.28
6 -0.28
7 0.41
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
5 1 5 8 10 14 rings
6 10 13 14 18 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00513E0100000001

> <PUBCHEM_MMFF94_ENERGY>
91.4856

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17040628393100444648
104564 63 18049446941729949939
10863032 1 18337680831381219966
10948715 1 17472982177768920329
10967382 1 18336537309165273361
11680986 33 18266740366921661123
12035758 1 18340199786640044330
12293681 160 18044402567444881940
12633257 1 17972850804163265561
12788726 201 18193002525811476842
13027679 85 18410293592517061584
13134695 92 18413387661245448847
13140716 1 18120355580740380017
13681431 1 18129401421515079348
14223421 5 17831867120030459219
14787075 74 18408039624288516294
14790565 3 18265347105190353237
14817 1 10339182662182729398
15230672 131 17399801987741944452
16945 1 17833819848095992314
20510252 161 18194966236256124446
20600515 1 18270136642069574814
20645476 183 17257376237270869204
21029758 11 18410573968193323071
21285901 2 17844256124556496759
21524375 3 17191231249409301465
21731228 192 17476070705936559752
229495 10 13900495893736703432
2334 1 18337940230115304805
23419403 2 18057866014054611456
23557571 272 18270689641143245902
23558518 356 17685500840473139122
23559900 14 18267865158869229567
2748010 2 18267280115087280800
283562 15 18192436273054546266
350125 39 17183630892630837521
474 4 18123458643367446913
484985 159 14826603426563853343
5845 1 11207212560637528356
5939293 188 18337664342700843603
7364860 26 18195813092011047983
81228 2 17983038672826739928
9709674 26 18194116559029934555

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
5.47
4.11
1.32
6.07
5.22
0.11
-3.06
0.6
-1.73
-0.32
-0.87
-0.14
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.82

> <PUBCHEM_SHAPE_VOLUME>
236.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$