6021
  -OEChem-06042102323D

 31 33  0     1  0  0  0  0  0999 V2000
    2.0134   -0.5158   -0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.2788    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    2.1421   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -2.5963   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -1.3800    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -0.2507   -0.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.5007   -0.5408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -1.8875    0.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.8115   -0.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.9999    0.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0705    0.4221   -0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1865    1.0274    0.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3175   -0.2573   -0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7172   -1.4569    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.2656   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -1.5649    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -0.7358    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -0.4952    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    1.6923   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    1.1865   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    0.3413    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774    1.1095    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -0.1488   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -1.6728    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -1.3005    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.8675    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -2.2366    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    2.1034   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    2.2547   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -2.7222   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.7204   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6021

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
13
9
6
1
11
12
15
3
8
14
5
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 -0.07
16 0.04
17 0.14
18 0.87
19 0.44
2 -0.68
26 0.4
27 0.15
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.06
4 -0.68
5 -0.57
6 0.05
7 -0.53
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 9 donor
3 6 8 16 cation
5 1 10 11 12 13 rings
5 6 8 15 16 17 rings
6 7 9 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000178500000002

> <PUBCHEM_MMFF94_ENERGY>
48.6045

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.219

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411133670972276317
10646746 165 18335980891646307549
1100329 8 16538482484919746682
11578080 2 14260516708629281594
12403259 226 18411132533148652349
12403259 415 18333447617193658373
13134695 92 17702930453789707992
13581323 91 18334010631265321949
13675066 3 18271233946263619034
14866123 147 16902156994173906946
15196674 1 18408885135723827341
15219456 202 18341610434035189533
15442244 35 18338798905841747080
15536298 74 18409445877789953370
15653759 3 18408602573788152929
16945 1 18124866013555054176
17804303 29 18336268950707714663
18186145 218 18343309132345133941
19049666 15 18411697690498901768
200 152 17704062985210029437
20510252 161 18410576210498762465
20645477 70 18273219694523566486
21501502 16 18341044228686455558
23402539 116 18338508755453286887
23559900 14 18411134710855119172
3004659 81 17970355811403588518
3286 77 18412822482309352847
335352 9 18193555571501404445
4214541 1 18335983094858879389
474 4 16155127225074198380
5104073 3 18409450280300016753
633830 44 18260822687940258639
69090 78 18272366516434267351
7364860 26 18411419540364863718
77779 3 18408324384450822205
81228 2 17971467653280441451
9709674 26 18335987540271928154

> <PUBCHEM_SHAPE_MULTIPOLES>
341.74
8.17
2.31
0.82
1.98
0.07
0.06
1.22
-0.15
-1.13
0.15
-0.28
-0.16
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.951

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
