13817976
  -OEChem-03242304483D

 38 40  0     1  0  0  0  0  0999 V2000
    2.4501    2.0020    1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -0.8757   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    0.7061   -0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.3030   -0.1658 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2475    1.7941    0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2384    0.8930    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.5039   -0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1065   -0.0940   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    2.1207   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -0.9145    0.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3732   -1.1057   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.2818    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.9868   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -2.6018    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -2.2338   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.3880   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    2.5581    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -3.7385    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    2.6692   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    1.4094    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    0.0032    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    0.6140   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.3860    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -0.1143   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    2.1807   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.6723   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    3.1460   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.1913    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -1.5364   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -0.6177   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.5913   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -2.7965   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -2.7871    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    3.2180    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    2.9831    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -3.3982    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -4.1557    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -4.5503    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  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
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13817976

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
30
42
55
21
32
14
34
56
15
25
40
16
19
39
5
31
29
37
27
20
49
17
24
13
4
48
36
3
28
44
35
47
53
23
38
7
46
33
9
45
12
41
10
52
11
43
54
6
51
8
18
22
2
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.3
10 0.28
11 0.14
12 -0.12
13 0.14
14 -0.28
15 -0.29
16 0.71
17 -0.3
18 0.14
19 0.1
2 -0.43
3 -0.57
33 0.15
34 0.15
35 0.15
4 -0.04
5 -0.05
6 0.09
7 0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 2 7 10 12 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00D2D87800000001

> <PUBCHEM_MMFF94_ENERGY>
40.9838

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17762063541919501430
10967382 1 18412543180454257393
11370993 70 18411410752466501044
12173636 292 18337668732284702973
12553582 1 17546449972873983691
12592029 89 18409168775332387683
12644460 14 18266186028736137457
13140716 1 18411700967495580361
13897977 150 18411417302307185375
14178342 30 18124302823025657000
14251717 144 18339920420344218575
16945 1 18202003282314223244
19591789 44 18267585882916287723
20645476 183 18043815496570205612
20645477 70 18200870682791220741
20905425 154 17982170015659495188
21501502 16 18197778800254298385
21524375 3 18412544314405134798
2255824 54 18263649480658448006
2334 1 18340207487241689481
23419403 2 13887936305435278520
23557571 272 17765997585944818688
238 59 18271516576517798295
25 1 18412265042725236102
257057 1 17326887379384858666
2748010 2 17262153039546242712
2897 32 18340209574896482182
43471831 8 18409440406307443563
474 4 18334298634734838293
5262128 65 17487357961884840430
543358 83 18053383202316697957
57483677 104 18342452625587511498
58051976 378 18341333378875674028
5939293 188 17982165613339089532
7364860 26 18269832021472070099
7832392 63 17837492942813840081
81228 2 17619618520537961443

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.57
3.77
0.96
2.73
2.44
0.03
-3.15
-1.32
-1.38
0.7
-0.37
-0.07
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.799

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$