16745507
  -OEChem-04242420083D

 50 51  0     1  0  0  0  0  0999 V2000
   -1.0631   -2.6310    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.3761   -0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -2.2936   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -3.5970    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073    2.7324    1.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    0.6082    1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -1.2520   -1.2718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4864   -2.0066   -0.7500 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0745    0.1602   -0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8558   -1.3216   -0.5627 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7690   -2.2607   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    1.2927   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -2.9284    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -0.1504    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    2.6218   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -2.6189   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    1.0552   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -0.3979    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    3.0098    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    3.6016   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    2.2896    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.5876    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.8007    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    1.3833   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    0.4143    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.5246    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -1.2065   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -2.8509   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.2162    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -1.0101   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.9976   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.4555   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -2.1378   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -3.3923   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816   -1.8621   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    1.1774   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -1.2523    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.4493    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.6069    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    3.9989    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    4.5795   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    3.7669   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    3.2208   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    0.6318   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    2.2339   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    1.7581   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -0.0151    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -0.4533    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.2271    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    0.8536    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  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
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 17  2  3  0  0  0
 14 18  1  0  0  0  0
 15 19  2  3  0  0  0
 15 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745507

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.71
14 -0.28
15 -0.28
16 -0.3
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.14
21 0.54
22 0.71
23 -0.12
24 0.14
25 -0.29
26 0.14
3 -0.68
33 0.15
34 0.15
35 0.4
36 0.15
4 -0.57
40 0.15
47 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 24 hydrophobe
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
00FF842300000001

> <PUBCHEM_MMFF94_ENERGY>
83.989

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18048596224973675847
12422481 6 18122606285828275514
12633257 1 18130232652327199632
12788726 201 18196665209438980628
13140716 1 17979363284928886171
13965767 371 17626708987948070339
14142880 1 18341886390321946101
14178342 30 18411992338414907941
14251751 93 18343295972792134138
15420108 30 18200590285851378975
16945 1 18195265496887684503
192875 21 18196083580883493471
20600515 1 17186944133556358428
20691752 17 17969798375548916719
20905425 154 18271531905325019879
21330990 113 18412547604634686348
23419403 2 17551846543478526810
238 59 17327437144052503925
2748010 2 18194138334413184341
3052486 1 18336845154924976077
35225 105 17986928856466338352
469060 322 18268165308363640123
5265222 85 18200315554753798204
81228 2 18123727993430071356
9862522 239 18271227353710378642

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
7.3
4.38
1.55
8.11
0.45
-0.2
-2.47
-3.23
-1.91
0.44
0.33
-0.1
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.948

> <PUBCHEM_SHAPE_VOLUME>
283.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$