66786395
  -OEChem-05082416403D

 46 49  0     1  0  0  0  0  0999 V2000
   -1.2722    3.0660   -1.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    1.2356   -1.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    2.7536    0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.6002    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -0.1888   -0.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    1.3032   -0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    1.6319    1.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0426    2.7254    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    2.1052    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    3.4452   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    3.8863   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    0.2815    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    2.4314   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -1.7137    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -1.4325   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -2.9062    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -2.3862   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -3.8444   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -3.5909   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    0.7795   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -0.3939   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -0.6531   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.2378    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -1.7562    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -2.3409    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -2.6000    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    1.4649    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    2.3178    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    3.4791    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    1.2835    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    2.8746    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    2.7644   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    4.3119   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    4.6465    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    4.3393   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -0.4587    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    0.8719    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -3.1006    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.1987   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -4.7884   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -4.3396   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.0055   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -1.1003    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -1.9579    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -3.0036    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -3.4600    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66786395

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
11 0.3
12 0.01
13 0.69
14 -0.15
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.66
36 0.27
37 0.37
38 0.15
39 0.15
4 0.03
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.49
7 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 donor
1 6 donor
3 4 5 12 cation
5 4 5 12 14 15 rings
6 14 15 16 17 18 19 rings
6 21 22 23 24 25 26 rings
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03FB145B0000000A

> <PUBCHEM_MMFF94_ENERGY>
57.5617

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17408526598641126345
1100329 8 15961179468150492119
11488393 25 18335714879084697272
11828532 37 17822573919304879019
12107183 9 18199201594481817401
12202916 173 17763991728516064687
12712778 12 17612855016578787642
13257819 37 17827096296539589644
13402501 40 18408601483040851587
13533116 47 18271809086120164715
1361 2 18124029302729804783
14251757 5 17834130649236364614
14363568 33 18272092721090936942
14659021 117 17618218404418754858
14863182 85 18192720174534928436
14866123 147 17979920402612047641
15463212 79 16823906933694691910
15635459 17 18335982072983704275
15927050 60 16461371101882148069
17974551 9 17416686843478041977
18681886 176 17686339076419214280
19315092 285 16268503289315260293
19611394 137 18124300620567959634
1979834 28 18195808694286362265
20775530 9 18338802208387014391
21133410 32 16302093339558979506
21315764 371 17127885000563179003
21344244 181 17908731727771891020
23428019 142 16755802087811566534
23466295 7 17908997499656557162
23559900 14 18334852814417678325
255183 313 17837468011099029880
3421961 26 18412546530755653755
3493558 16 16625758557664851491
3737641 26 18342470247954559764
44317340 157 9366803832401923635
4461854 278 17109903664406773227
5309563 4 18413670205817020751
6669772 16 18055363693805772308
7987 15 18335711545947313427
9709674 26 18409439268109318613

> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
9.05
5.8
1.45
10.88
0.48
0.13
-7.51
-1.45
-5.93
1.28
0.11
-0.1
2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1096.599

> <PUBCHEM_SHAPE_VOLUME>
268.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$