53481630
  -OEChem-09042100433D

 35 34  0     1  0  0  0  0  0999 V2000
    0.2311    0.1728    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    2.7929    0.8901 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1676    3.1247    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.0925   -1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6215   -0.2783   -0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573   -0.0176    1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -1.9891    0.2767 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5168   -0.4730    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    0.1948   -0.5763 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3961   -2.6153    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -2.4064    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -2.4618   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    1.6319   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.6156    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    0.0229   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.0221    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -0.1143   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -0.1293    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.1810    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -0.2217    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.3341   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -2.2986    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -2.2703    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -3.7042    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.2437   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -3.4829    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.8759    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -2.2504   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.9802   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -3.5472   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    2.0512   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    1.6271   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    0.1313    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -0.2231   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -0.2865    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
53481630

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.5
11 0.5
12 0.5
13 -0.11
14 0.91
15 0.71
16 -0.14
17 -0.14
18 0.71
2 -0.9
3 -0.9
33 0.15
34 0.15
35 0.5
4 -0.57
5 -0.65
6 -0.57
7 -1.01
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 2 3 14 anion
3 5 6 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0330109E00000001

> <PUBCHEM_MMFF94_ENERGY>
49.7081

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18269265773258514286
12644460 14 18412831304040426848
12824470 246 17315913256996828178
13533116 47 18335426773010836267
13583140 156 18267869565832605983
13955234 65 18408887364606152203
14178342 30 17826797233164963691
14252887 29 17603591850236467417
15422964 175 18051408474753532654
1813 80 18057330491878341886
18785283 64 18187644773406198064
19784866 9 18341330106121150584
20339313 130 18341615850110314622
20369508 70 18335136458226662591
20559304 39 18342741801467217348
20645477 70 18409726266598874327
20832881 197 18043532716229489723
21041028 32 18268143163364723972
21065201 7 16587740924441844067
21344244 78 18130493159531612017
21524375 3 17982727777382476996
2255824 54 18412829105080487838
23419403 2 17825356675622350020
23558518 356 17690555712575228454
23559900 14 17822012008442463517
23598291 2 17917139610925141237
298252 57 16915393327413051212
31174 14 18334570231017749542
3286 77 18114179683824680007
394222 165 18059298793532200608
458136 41 18188778386762892756
474 4 18196933498766067033
495365 180 18334287699943177579
5104073 3 18408895040551337507
6049 1 17822283544738380941
7364860 26 18412826906236489396
7615 1 17703212006159908053
81228 2 17475497388533335740
8272917 22 18412547630256751381
88987 49 15697425749919832309
9841814 1 18335703793420762618

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
8.2
3.32
1.25
14.32
1.51
0.17
-2.42
-1.66
-5.77
-0.84
0.03
-0.25
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.302

> <PUBCHEM_SHAPE_VOLUME>
198.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$