4911
  -OEChem-05132423243D

 38 38  0     0  0  0  0  0  0999 V2000
    1.1748    0.1348   -1.4334 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.1317   -2.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.3665   -2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    1.0624    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -1.2043    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    0.2643    0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    1.4271    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.9781    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    1.7908    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.6597    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.0462   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    2.1763    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -2.9477    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.1913   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    1.2164   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -1.2612   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.1466   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -0.0922    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382   -0.1651    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    2.2941    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    1.1942    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.7929    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.6616    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    2.6454    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.9847    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.8852   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.9874    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    1.3448    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    3.0105    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    2.4941    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -2.7526    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -3.6605    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -3.4171    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -2.1128   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    2.1899   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -2.2360    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    2.0811   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316    1.0022    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4911

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
13
6
4
17
15
2
14
11
7
10
12
9
5
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.45
11 -0.01
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 0.63
2 -0.65
3 -0.65
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.65
5 -0.57
6 -0.85
7 0.36
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
6 11 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000132F00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3921

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18273207586762663446
12507560 40 18335129873862410765
12553582 1 15791731867309241745
12596599 1 16588034532252968617
12633257 1 18130780131781994386
12644460 14 18060706100023155640
12670546 177 9511165327613053403
12892183 10 18410292544951282025
13533116 47 18409445886754681395
13675066 3 18186517709504780161
14178342 30 18045781444756812979
14251764 30 18192435156659065522
14251764 38 17559963108730352265
14252887 29 17603862317095947544
15527383 91 18335979783956221394
17804303 29 18264488390782253550
1813 80 16877657955050350486
18186145 218 11671789273378261667
20388580 30 16660939768157216926
20559304 39 17895202129057730189
21065199 12 18408598162941188209
23559900 14 18041002821309310663
3060560 45 12535632656698710620
3286 77 18338234868908087747
5104073 3 18341062856650624523
633830 44 15984005665256653693
7097593 13 18341037610183933450
7364860 26 17822866371705431084

> <PUBCHEM_SHAPE_MULTIPOLES>
366.4
9.16
2.42
1.59
6.75
0.6
-0.71
0.8
5.06
-3.45
0.79
-0.87
-0.22
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.073

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$