513472
  -OEChem-06042102423D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.1984   -0.5287   -0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    2.5330   -0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    0.9776   -1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419   -1.0346    1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.3776    1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -2.5566    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -1.2409    0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -2.7990   -1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    3.1731    0.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    0.7336    0.2650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6424    1.8749   -0.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0802    1.5933    0.2854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5140    0.1952   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.8799   -0.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4962   -0.8572    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6272   -0.2827    0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8613   -2.1663   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -0.1168   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.6987    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    1.9509   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.6817    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130   -0.0078    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    0.1911   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.8124    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.2342   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.4161   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    3.1185    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    3.4209   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.7793    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -0.0598   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    0.1445   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.4607    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -1.1290    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -3.4109   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -1.1081   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  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 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
513472

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.28
11 0.27
12 0.28
14 0.28
15 0.62
16 0.28
17 0.66
18 0.28
2 -0.68
26 0.36
27 0.36
28 0.4
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.5
35 0.4
4 -0.68
5 -0.68
6 -0.65
7 -0.68
8 -0.57
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0007D5C000000001

> <PUBCHEM_MMFF94_ENERGY>
35.6094

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410857621140913606
12202030 40 17201949035596313628
12500047 106 18341605954774605432
12553582 1 18052260883974964446
13083527 12 17407650257708478936
13538477 17 18261668182412296656
15042514 8 18410016498665585771
15207287 21 17702938128532210900
15669948 3 18335979796687940992
15852999 172 17987519208305625564
15906896 17 18260275122691424147
16752209 62 18410002235079286599
16945 1 18337941290729529993
20510252 161 18128538158806178872
20524608 308 18341327808044088867
20600515 1 18201730513532426216
20645476 183 17458914738398484113
20645477 70 17546152469501752967
20871998 184 18412833468735495007
21296965 67 18267300026819311787
21524375 3 18116718417882648845
21731516 1 18122075448521957595
23184049 29 18268144434332301620
232386 152 18336833077819603436
23402539 116 18200866301882549581
23419403 2 17108690778695653756
23557571 272 18200603596076458956
23559900 14 18270957948124532784
23598288 3 18261692422764421670
23598291 2 17894925039416754204
23598294 1 18339656623378993152
23728640 28 18338795615628007058
257057 1 18053657255252018879
2748010 2 18124053234181245173
3250762 1 18126267865069181673
465052 167 17970658327213144385
559249 180 18044933472874628586
6338986 31 18053373585468178031
6992083 37 18187655647878335012
7364860 26 17765152061238704040
81228 2 18337101384468932065
9709674 26 18200033928672893726

> <PUBCHEM_SHAPE_MULTIPOLES>
318.5
5.91
3.04
1.05
6.96
0.24
0.1
-2.1
0.11
-2.99
-0.39
0.23
-0.19
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.089

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
