4354185
  -OEChem-10101914553D

 42 43  0     0  0  0  0  0  0999 V2000
   -5.5966    0.2579   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.1302   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -0.0187    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.0692    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -1.4483    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.3626    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    0.9556   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -1.5617   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    1.2826   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -1.2289   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.4746   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    1.4199    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444   -1.1433    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.1835   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.6480    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    0.5516   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -0.1268   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.0023    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    1.1538    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    2.0080   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -2.3140   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -1.5343    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.3723    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    1.0369   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    1.8198    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -2.4913    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -1.6355   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    1.3131   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    2.1659    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -2.1674    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.2986   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.4513   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.4411    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    2.2910   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    1.5566    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922   -1.2393    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -1.9524   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    0.6101    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    1.6323    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764   -0.3988    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    0.6281   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    1.3619    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4354185

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
18
35
30
22
19
11
39
26
15
21
36
20
29
6
34
8
27
33
7
31
14
13
32
28
5
38
12
9
17
25
23
16
4
10
2
24
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.06
13 0.06
14 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
6 2 4 5 6 7 8 rings
6 3 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0042708900000001

> <PUBCHEM_MMFF94_ENERGY>
21.3231

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18411136944385819223
11401426 45 18410573998310724602
11471102 20 18411698768435524534
12236239 1 17821445781523960122
12507557 5 18113621205042918741
12815109 37 18407477764718432004
13214271 11 18411418427367194375
13533116 47 13614252443478050148
14123238 8 18342457036682526104
14251718 22 18410855473013063692
14251764 18 18413390930527814249
15048467 5 18333449833011609133
15196674 1 18339361855468023290
17802600 8 18410570682675353197
17834072 33 18131628997918891308
17834076 25 17632577150034965848
18522853 276 18412263930281318049
200 152 17988922271580044411
20621476 66 18129954360470050281
20645477 56 18411135844188454023
20645477 70 17631457778615947182
21267235 1 18411426137260706475
21709351 56 18334570286894503197
23402539 116 18114177566205232622
23402655 69 18341607067297839773
23557571 272 18342462499949862444
23559900 14 18341043116327200105
2916195 48 18201431524089961360
300161 21 18040428884639590002
34797466 226 17346605209548363132
34934 24 18409725136679668187
3545911 37 18411419509598485633
366044 4 18409730673119314194
4072396 5 18335409154833455050
4214541 1 18411138030464276089
42788 4 18411982464353321912
4463277 17 18409167736208881332
474229 33 18410575097954383562
4990 188 18060709368630470062
5104073 3 18337393721090802811
542803 24 17060622183032971595
58051976 378 18412547595664813695
59755656 215 18341056233763977198
59755656 520 17967530195010286618
9709674 26 18411426102811823551

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
12.49
1.52
0.68
7.61
0.17
-0.01
-2.46
0.73
-0.46
-0.03
-0.02
0
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.432

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$