13849
  -OEChem-06042102343D

 47 46  0     0  0  0  0  0  0999 V2000
    8.8677    0.5591   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -1.4466   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    0.5302    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -0.3518    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.2654    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    0.4882    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.6120    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126   -0.3940    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905   -0.2412    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839    0.4434   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    0.5819   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4342   -0.4386   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.2721   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7340    0.3476   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    0.6010   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9777   -0.5277   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617   -0.2261   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.2285    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    1.1387   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -0.9274    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.0734   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -0.9913   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.8432    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    1.1972    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    1.0785   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    1.3082    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    1.2148   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.9688    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -1.1167   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -0.9533   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -0.8350    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2437    1.1818    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    0.9995   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    1.1889   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.2820    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768   -0.9832    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582   -1.1931   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -0.9413   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -0.9122    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255    1.0908    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6910    0.9026   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    1.2042   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297    1.2684    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9384   -1.2583   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0745   -1.0713    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8743    0.0854   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6929    0.0287   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13849

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
15 0.06
17 0.66
2 -0.57
47 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000361900000001

> <PUBCHEM_MMFF94_ENERGY>
-1.6517

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18341618131555490281
11638347 137 13542470847917039092
14123256 10 18410012135084165031
14202775 3 18342744022583313303
14251764 18 17917997156953877842
14251764 46 18410856563934763374
14428016 248 12540699197863778031
155225 1 11602542026550099998
18006028 8 17704071793676712024
20621476 8 17821726130765597599
21095086 128 18413106165379496295
21150785 3 18410573985156738897
21315763 28 18341895190383128433
22224240 67 12679460885119389796
232437 2 18343864425004986231
23521765 1 18342176669907546153
23581129 1 18409448089539588801
246663 6 17561366188614115625
28498 318 18408885122691186990
33684 2 18410573985156725899
4325135 7 18408885135718494335
5283156 175 18342740706619510212
59682541 35 11455885875871392207
67123 10 18410856572524691461
8209 1 18410575088958059209

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
35.14
0.89
0.63
11.66
0.09
0
3.85
-4.16
-0.63
-0.01
0.12
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.302

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
