16537
  -OEChem-09042104153D

 31 31  0     1  0  0  0  0  0999 V2000
    1.6787    0.1615    0.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.0566    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -0.0767   -0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3345   -0.0671   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.2380    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.2594   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -1.2807    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    0.0734    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.2136    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    1.0492   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -1.4222   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    0.0742    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    0.1968    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.2156   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -1.1384    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.2084   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    2.0396   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    1.5841    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -1.9457    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -1.7222   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784    2.1709    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    1.1029   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    0.9151   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    2.0273   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -1.3803   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -2.1607   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -1.8211   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -0.4399   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    1.0886    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -0.4404    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.3781    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  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 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16537

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
2 -0.57
21 0.15
31 0.06
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000409900000001

> <PUBCHEM_MMFF94_ENERGY>
29.9199

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18113619010330337689
10857977 72 18341612641954295769
11031198 65 17203609289664702852
11062470 55 17131834270188829995
11132069 177 18412265030330821079
11401426 45 18411974759551251661
12119455 92 17275097319240948549
12251169 10 18260261966948224248
12382932 28 18412263964767644075
12932764 1 17561370564916771711
13538477 17 17968103082910817007
13581323 91 18335134289083204544
14344429 50 17385730205277135380
14943859 89 12319732587548512357
15219456 202 18059293158424253694
15775835 57 17489866042191375271
16945 1 18342184392348428237
170605 34 15985101937867139248
17846911 113 18342736312915543217
1813 80 16444187496635132866
18175812 5 17846212306097527516
18186145 218 17131844127223209345
19026448 4 16200161988865848661
19026448 5 15502385521605394175
200 152 14851603280347678865
20201158 50 18131631188157014003
20279233 1 18060422421596515607
20510252 161 18271244911531722121
20528008 55 18202558480120674627
20559304 39 18259991465523388172
20645464 45 17847061094920128047
20645477 70 13479134588183483417
20671657 53 13335010544206920066
21501502 16 18192996152100770901
21501925 9 18260265248282139405
21730867 7 17918275337791028982
22445834 79 17531237331770739474
23402539 116 18341600526120455983
23557571 272 17703230732043504679
23559900 14 18341337699718009118
2748010 2 18048322145951254589
3248919 1 18408327696071009199
369184 2 17632574929426045599
5084963 1 18268441139410457781
53812653 166 18060136552572790714
6333449 129 18131343142170620727
69090 78 18060413612808671215
7364860 26 18410582816089846564
77492 1 17676209086707262500

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.39
1.36
1.02
2
0.14
-0.01
-0.23
1.36
0.22
-0.21
-0.86
-0.08
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.558

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$