5756
  -OEChem-05062002153D

 45 48  0     1  0  0  0  0  0999 V2000
   -4.7620    1.4607   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -1.4867    0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -0.0248   -0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    0.7939   -0.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7765   -0.5484    0.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3014   -0.6766   -0.1394 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4977    0.4622    0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8347    0.5771    0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6367    1.9243    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.5894   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -0.8837   -0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1170    1.8542    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.0257    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    1.0389   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    0.3401    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -2.1443   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -0.9066   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.4367    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -1.0117   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    1.3163    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    0.0936   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -0.5962    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.5829   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    0.3151    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    0.7134    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    1.8618    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    2.9029    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -1.8324   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.5176    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -0.9541   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    2.1393   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.6198    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -2.8580   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -2.1226    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    1.0572   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    0.2757   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    2.0061   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -2.3488   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -3.0040    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    1.1966   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.4893    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    2.4073    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -1.9680   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    2.1880    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    0.8391   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5756

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
11 0.28
15 -0.14
16 0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.08
3 -0.53
40 0.4
41 0.4
42 0.15
43 0.15
44 0.15
45 0.45
7 0.14
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 donor
5 4 5 8 10 11 rings
6 15 17 18 19 20 21 rings
6 4 5 6 7 9 12 rings
6 6 7 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000167C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.2287

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14634867557166041548
10498660 4 18408881815471709348
10616163 171 18342176661191225455
10967382 1 18412824672906268922
11578080 2 17170384113825671127
12011746 2 18411129260758035031
12236239 1 17821728334590177112
12403259 226 18337386038032801164
12403259 415 18341045307013644088
12403814 3 17821444647541895957
12788726 201 17416121677548336001
128620 24 18259987071787480132
13140716 1 17906450279017531290
13214271 11 18412543211104506687
13224815 77 18410290298356338418
13288520 33 18412266155443434557
13402501 40 18410857689327146770
13583140 156 16879042266117902944
13862211 1 18412539946412890586
14787075 74 18336827605741377619
14790565 3 18412833503101073441
15196674 1 18411699885137473578
15536298 74 18272369771897742464
15788980 27 16487253266417825780
16945 1 18195518199487880947
16988056 13 14073547831380438037
17349148 13 18333166172371129568
17492 89 18337953364020528722
18186145 218 18410566284718305044
19591789 44 18268708492387311331
200 152 17989485220984917552
20645477 70 18130222662127533518
21267235 1 18340214071469070595
21279426 13 18340208462737583054
21709351 56 18335414686113003020
221357 26 18201720635143912556
221490 88 18340211774009947650
23402539 116 18341607131584984838
23402655 69 18271804588350415164
23557571 272 18411426123895724422
23559900 14 18343015602038853792
25 1 18411413986756034566
2748010 2 18268418204137423560
2871803 45 18411132528500133782
3004659 81 18334862676570321518
3323516 105 18413387656971489360
335352 9 18340768156636172148
34934 24 18338794516574957659
350125 39 18411703192821817992
3545911 37 18410856542512823877
4214541 1 18411136935110160201
474 4 18040442092027937668
474229 33 18410856581468437226
4990 188 18060707186697419350
5104073 3 18410573955113184723
542803 24 17675926499608374260
58051976 378 18342738477478801156
59755656 215 18410858746079369566
77779 3 18411700984580471082
9709674 26 18412832369340476974

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
10.29
2.14
0.86
4.28
0.22
0.22
-0.13
0.43
-0.47
-0.11
-0.48
-0.14
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.293

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
