52988261
  -OEChem-05142409593D

 31 31  0     1  0  0  0  0  0999 V2000
    1.7199    1.4363   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.2305    0.9218 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -0.5238   -0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0287    0.0484   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    0.3886   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.7313    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    1.0585   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -0.6061    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.9701   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -1.2890   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -1.6162   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    1.8301    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -0.9808    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    0.2624    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -1.4275    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    2.1021   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.5036   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.6436   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -0.1187   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -2.1047   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -0.2164    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -2.6633    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    1.7474   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472    1.8017    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    2.8177    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282   -0.5641    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.6217   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -2.0673    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -0.7434    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    0.8164    2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    0.7764    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52988261

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 0.14
13 0.14
14 0.27
16 0.15
2 -0.9
20 0.15
21 0.36
22 0.15
3 0.33
4 0.09
5 0.42
6 -0.14
7 -0.15
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 4 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0328896500000002

> <PUBCHEM_MMFF94_ENERGY>
35.246

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187645859758266611
10608611 8 18130784551303075744
10922523 26 18272095963237442383
11132069 177 18413671318608792931
12032990 46 18337685190873343247
12251169 10 18335136531098291986
124424 183 17417811682617060458
12500047 106 18201715133201103222
12507560 40 18131066030896292616
12932764 1 17418376917134413454
13296908 3 18273496758188672470
13380535 76 18337393717492011071
13581323 91 18413387665608929015
14144814 61 18113617880437330286
14178342 30 18335127670544214226
14325111 11 18410300198329873797
15219456 202 17846776299949515410
15375462 189 17167860829514268504
16945 1 18187081719924870095
17804303 29 18271249300988187974
18186145 218 16128657448580580156
19049666 15 17916868997931115242
19422 9 17603872178203754554
19786989 88 15697998565186356612
20361792 2 16950552290474924574
20510252 161 18344150289047909577
20559304 39 18335708290087809260
20645477 70 14490463188472615386
20715346 28 18131348605131449478
21501925 9 18334571386453538197
21639500 275 15410315741651506352
22096605 113 16271342184977106400
22445834 79 17749380468828564338
2255824 54 17168434869110009052
22892500 29 17274811412264410536
23402539 116 18341886416529509271
23463225 33 18260834786725974887
23557571 272 18059570325743990827
23559900 14 18272090440510606870
23598291 2 17676783006012712420
2748010 2 18267315222751221959
3248919 1 18408881862557788959
3286 77 17346324786284511615
369184 2 17203889669187356775
43471831 8 18261110721359066755
474 4 16807590614925412852
5374978 207 18337110176414569489
57812782 119 17988924444311380295
69090 78 17775562061537664703
7364860 26 18268158732753346476
74978 22 18040722505789017166
77492 1 17530965773905098368
8030462 33 16660366982480241524
90316 7 17895465930344712117

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
6.65
1.61
1.24
0.26
0.08
-0.58
-0.33
-0.99
1.06
0.16
-1.57
0.23
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.414

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$