9580640
  -OEChem-09192607413D

 40 41  0     0  0  0  0  0  0999 V2000
   -7.6464   -1.4227   -0.0036 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953   -2.8243   -1.0872 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788   -2.8127    1.0873 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1726    3.0352   -0.0005 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    3.4156    1.0850 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253    3.3962   -1.0894 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827   -0.6159   -0.0025 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    1.1775   -1.0904 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117    1.1790    1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.0560    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -0.9485    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -0.9896    0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -0.4163    0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915   -1.0006   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    1.2932    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -0.5046    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5744    0.3652   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -1.4385   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.8553    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -1.9926   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359    2.7532    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668   -0.0161   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -0.8338    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -1.3755    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459    0.9344   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -1.7843    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    0.5256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.1714    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929    0.4205   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.2596    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062    0.7064   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -2.5033   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    1.6259    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -1.9572    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351   -2.1307    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800    1.9957   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -2.8471    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383    1.2884   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -2.3502    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -2.0023    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8 29  1  0  0  0  0
  9 29  1  0  0  0  0
 10 28  2  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 40  1  0  0  0  0
 13 30  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 30 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9580640

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
5
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.34
10 -0.57
11 -0.55
12 -0.37
13 -0.51
14 -0.14
15 -0.14
16 0.12
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 1.16
21 1.16
22 -0.14
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.69
29 1.16
3 -0.34
30 0.3
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.06
4 -0.34
40 0.37
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 acceptor
1 11 donor
1 12 donor
1 13 acceptor
6 14 15 16 17 18 19 rings
6 22 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0092306000000001

> <PUBCHEM_MMFF94_ENERGY>
59.2912

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194683666094914994
100830 39 18411136892335151681
10299344 5 18343866640823359334
10411042 1 18266460005344033587
10595046 47 18408602535175970234
10669705 176 18342741780593592462
10835480 77 18341892926971877572
11101153 10 18335703905433024669
11315181 36 18187364333706256503
11524674 6 16056881368744444319
12082328 90 18411698768535966014
12089408 11 18113900447654506538
13073987 5 18408603634619071594
13885169 127 18410012126468136002
14118638 360 18408037398978804074
14251764 18 18114180852625347230
14251764 46 18114179756681095803
14512766 119 18267307521427233972
14933364 13 18412826876461855506
15183329 4 17458339750099975696
15328684 2 17968361352559478440
15461852 350 18412269445536206598
1577012 14 18261108531104509226
16989713 51 17702934963716619671
17093844 174 18187365403010707953
17686467 74 18187645868090069577
17844677 252 18411986866394197985
18335252 98 18343587347832537806
21130935 74 18335981970332562778
21236236 1 18410011010182548119
21315763 28 18409448107283869494
21792961 116 17704073958688200170
22224240 67 17240198859669294890
23081809 10 17894916200500756406
24771293 8 17967538974107569260
249057 25 17822021924989207053
335507 130 18342739650031565358
3663271 9 18261108543889379346
4073 2 18187372012744415490
4325135 7 18410011069922168118
444735 82 18409450328473811612
5758199 1 17822294565919965290
6691757 9 16298394564787582898
67123 10 18410012165639845334
9831232 110 18056766430198999454
99344 41 18409448047265590786

> <PUBCHEM_SHAPE_MULTIPOLES>
531.11
29.72
3.01
0.75
43.45
1.78
0
-0.29
-0.06
-8.1
0
-0.1
0.1
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.151

> <PUBCHEM_SHAPE_VOLUME>
292.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$