4485
  -OEChem-04232408113D

 43 44  0     0  0  0  0  0  0999 V2000
    3.0193    0.8174   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.3952    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    1.9520    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -2.0777   -1.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    1.8926   -1.6966 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.3833   -1.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -2.3912    0.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.2558   -1.2954 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.1935   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.1939   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -1.5566   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    0.8569    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -1.2627    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -2.5684    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.5330    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    1.1412    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.9962   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -1.7154   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -1.3548    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -3.9245    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    2.5036    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    2.1119    2.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    2.7931    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    1.8986   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -1.5017    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.0103   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -3.1712    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.6165    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -2.1765    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.5443    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -0.4408    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -4.1162    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -4.7038    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -4.0267    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    3.0557    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    2.3317    3.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    3.5473    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    2.8132   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    1.6367   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    2.0486   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -2.5504   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.9013   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.1217    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4485

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
9
8
7
6
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.12
11 -0.12
12 -0.14
13 -0.04
14 -0.04
15 0.13
16 -0.15
17 0.71
18 0.71
19 0.14
2 -0.43
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.28
27 0.4
28 0.15
3 -0.57
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.52
6 -0.52
7 -0.6
8 0.91
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
6 12 15 16 21 22 23 rings
6 7 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000118500000001

> <PUBCHEM_MMFF94_ENERGY>
98.8487

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.769

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18271260377608377347
10863032 1 18187077347743121437
11640471 11 17769935671422669240
12156800 1 16610621867993505593
12788726 201 18200049437377676304
13140716 1 18337102363605275040
13583140 156 17096941148100618905
14178342 30 18122899837662120194
16752209 62 18272941496168773034
16945 1 17972592461975239198
20510252 161 18340759407925174154
20600515 1 17833828652985092996
20691752 17 17904457942863846715
229495 10 17970086485939448177
2334 1 18335134315095763854
23419403 2 17479966112625582948
23558518 356 18197795322629632274
350125 39 18333170557316525862
4340502 62 17910401585249822649
469060 322 17101740821578159416
484985 159 13969517770625578884
81228 2 17984727720382418752

> <PUBCHEM_SHAPE_MULTIPOLES>
469.31
5.24
3.94
2.05
2.44
1.71
0.26
-0.88
1.74
-1.14
-1.29
0.02
-1.43
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.932

> <PUBCHEM_SHAPE_VOLUME>
257.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$