65742
  -OEChem-04242422023D

 36 37  0     1  0  0  0  0  0999 V2000
    0.1045    2.4887    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    1.6028    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -1.0811    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -0.2725   -0.1941 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1815    0.7790    0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7364    0.2733    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -1.5588    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -2.0867   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -1.0948   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.8688   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.1676    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -1.5358   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    0.1320    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    0.7201    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.6301    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    1.7079   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.4806   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    1.2167    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -2.2981    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.4607    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -2.2875   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -3.0340    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    2.7525   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    1.4810   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    2.2439   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -2.6019   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870    1.0406   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.3022    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -0.6420    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    2.9356    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    2.7470   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253    1.4483   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    1.0780   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -2.8061   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -3.0664    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905   -2.6596   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65742

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
5
4
2
8
6
1
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
11 0.08
12 -0.15
13 0.27
14 0.08
15 0.08
16 0.28
17 0.28
2 -0.36
26 0.15
3 -0.36
30 0.45
4 -0.81
5 0.41
6 -0.14
7 0.27
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
6 4 5 6 7 8 9 rings
6 6 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000100CE00000003

> <PUBCHEM_MMFF94_ENERGY>
66.1063

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408880728749888517
10967382 1 18411699910865098794
10980938 120 18339923813484517866
1100329 8 16249971716297351099
11132069 177 18339637970341470441
11471102 20 18412541020502399965
12032990 46 18339645533837076155
13140716 1 18411979126836835154
13380535 21 18338520845047480114
14178342 30 17983275312629590882
15196674 1 18410856568857595083
15219456 202 18408880728871168829
15375462 6 18335702766733388916
15442244 35 18340770338453100138
15536298 74 18342739628603921826
15775835 57 18339366369700177981
16945 1 18124023791647700507
17804303 29 18337395920103702959
17844478 74 18187088364603228249
18186145 218 18339080389044363092
19591789 44 18410294670992157531
20588541 1 18337391668228322729
20645477 70 18412260627652180991
21267235 1 18339370685963430114
21501502 16 18340483460460583847
221490 88 18336272292414083378
2334 1 18411696629689536642
23366157 5 18040715875187758450
23402539 116 18057591088897570823
23463225 33 18411981343050515450
23559900 14 18268986480747525850
238 59 17033552031165147973
2748010 2 18411694387589838750
335352 9 18123187900796448095
34934 24 18270396208549938112
350125 39 18337397015557811613
45790113 53 18337951190781939639
5104073 3 18410858772096775571
5255222 1 18268983370468270185
53812653 166 18199746015144593336
58051976 378 18338515347716539204
63268167 104 18341335586314323235
69090 78 18341324548617851703
7364860 26 18413951689821216954
8809292 202 18334299742873687875
9709674 26 18408887364453638579

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
6.54
2.67
0.74
0.91
0.09
-0.07
0.42
-0.2
-1.33
-0.16
0.11
-0.17
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.589

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$