14165048
  -OEChem-09042106423D

 49 51  0     1  0  0  0  0  0999 V2000
    2.9306    2.3240    0.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.7264   -0.9710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3548   -0.5487   -0.6524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8988   -0.6565    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    1.9892   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.6928    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    1.8672    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    0.4969   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    0.9485   -2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -1.8153   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -1.0803    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -1.7170    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.8063   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -1.9261   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157    1.5354   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.0402   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    1.2887    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.0050    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -0.2695    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -1.2482    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -0.7659   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -0.4633   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    2.1766   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    2.8901   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121    0.6491    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    0.8850    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    1.7687    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    2.7886    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    1.0724   -2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    1.8514   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    0.1164   -3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -2.6624   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.0809    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.3879    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -1.1164    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -1.7522    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -1.4900    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -2.7220    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -2.8511   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    2.5525   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -2.0462   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    0.6586    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    3.1388    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -0.8913    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -1.3467    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -2.2480    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.7439   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.8614   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -0.0621   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14165048

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
8
2
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.29
13 0.03
14 -0.18
15 -0.15
16 -0.15
17 0.08
18 -0.14
19 0.14
2 0.14
3 0.14
32 0.15
39 0.15
40 0.15
41 0.15
43 0.45
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
3 19 20 21 hydrophobe
3 4 11 12 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 13 14 rings
6 8 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00D8243800000001

> <PUBCHEM_MMFF94_ENERGY>
70.5383

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.514

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113904879006150266
10863032 1 18059022661927303147
11640471 11 16486690247507434049
12011746 2 18410859819920887709
12077114 3 18271528593868096745
12251169 10 18343868826660681847
12553582 1 18341041922869097318
12633257 1 18338252474306303065
12714826 92 18186796946729696420
12788726 201 13190599647495838327
128620 24 14779553400392839302
13004483 165 17913758681785319583
13140716 1 18411413990903633832
13224815 77 18260263079650741524
13583140 156 17895737540166061320
13675066 3 17418375779332122090
14004511 7 17203889643728724390
15209289 33 18040440979431097818
15309172 13 18343584044543413687
15375462 189 18334007268817742778
15375462 478 18265342870673878579
15653759 3 18113614582187394008
16945 1 18272090521482132359
17804303 29 18412552011133877956
17980427 26 17254826478760372013
18186145 218 16415477143256819998
18219364 16 18341887459446828836
18981168 100 17631150039365309360
19862831 5 12540693708794878818
200 152 18201705285109969783
20281475 54 17967250867374149514
20775530 9 15939531699006664275
21033648 29 17274532119009598946
23227448 37 12247391337012377587
23419403 2 18119792845936302165
23493267 7 17751069220184291468
23557571 272 13326277251679386956
23559900 14 17385715911705225358
23566358 27 18120665879311341884
24859131 72 18408328791446100587
2748010 2 18055638304601362934
312423 11 18337115669408709212
3286 77 18338803415277729233
350125 39 18342182193014176684
4340502 62 17417828205857584003
5104073 3 18412265059852494985
5706482 22 17918273130388705487

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
7.64
2.22
1.7
7.12
0.41
-0.24
-1.68
2.87
-0.75
0.1
-0.77
-0.13
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.577

> <PUBCHEM_SHAPE_VOLUME>
236.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$