17513
  -OEChem-06042102353D

 32 33  0     1  0  0  0  0  0999 V2000
    1.8024   -0.5750   -0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    2.3485    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    1.9452   -0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -2.8041   -0.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.9424   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.0663   -0.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.5387    0.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    1.8801   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -1.2121    0.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    1.0161    0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9467    0.4685   -0.4354 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0949    0.8858    0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1136   -0.4300   -0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3735   -1.6367    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    0.5909   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -1.3424    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.3375    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -0.1348    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    0.4016    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.2181   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    0.9248    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -0.4170   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -1.7542    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -1.5637    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    2.8939    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    1.8055   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -2.0823    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -2.8553   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    2.4472   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.3603   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -2.1118    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717   -1.1245    0.4536 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 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  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 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
17513

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
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 0.72
2 -0.68
25 0.4
26 0.4
27 0.15
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.37
32 0.37
4 -0.68
5 -0.57
6 0.05
7 -0.57
8 -0.88
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <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 8 cation
1 8 donor
1 9 donor
3 6 7 16 cation
5 1 10 11 12 13 rings
5 6 7 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000446900000002

> <PUBCHEM_MMFF94_ENERGY>
37.0323

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.066

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342738481710393528
10608611 8 18410852191811426629
1100329 8 16680624062635279579
11471102 20 18272651272496765172
12032990 46 18261116292200103067
12403259 226 18410005507949796277
12500047 106 18337950220040358835
12507560 14 18059289864274300774
13675066 3 18040437707040434171
14178342 30 17979620561775008354
14866123 147 17045708145463848434
15196674 1 18408604756063900005
15219456 202 18412260657611112557
15442244 35 18268995293323786312
15536298 74 18409446977185608091
16945 1 18268980059211937252
17804303 29 18336550417184200487
18186145 218 18131078138419636531
19049666 15 18339071601762964424
200 152 17703501130404696813
20281475 54 18412261761502175199
20510252 161 18409448081461837985
20559304 39 18413106165279230512
20645477 70 18412263926060515758
21501502 16 18341604979574533734
23402539 116 18411127052764991333
23559900 14 18408602552587434718
31174 14 18341889735758584840
3286 77 18342454824895668533
42 15 18260546701625933443
45790113 53 18340764858043253367
474 4 16010450173634691380
5104073 3 18409731751139937729
633830 44 18040710355822441335
69090 78 18343297102527080799
7364860 26 18411136948670340806
9709674 26 18334861631653844715

> <PUBCHEM_SHAPE_MULTIPOLES>
321.16
8.01
2.23
0.82
5.51
0.23
0.04
1.59
0.22
-1.82
0.16
-0.27
-0.16
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.317

> <PUBCHEM_SHAPE_VOLUME>
180

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
