565708
  -OEChem-07012623213D

 35 38  0     0  0  0  0  0  0999 V2000
   -2.5185    2.6620    1.7626 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    2.6672   -1.7655 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -4.9210   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    0.6134    0.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6198   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -1.7502    0.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -1.7429   -0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -4.1419    0.2475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -4.1360   -0.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -0.6242    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -0.6303   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    1.0218    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    1.0272   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -2.8819    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -2.8783   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    2.0520    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    2.0591   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    0.3941   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.4040    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    2.4545    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404    2.4630   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    0.7967   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    0.8080    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976    1.8268   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.8373    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    1.3000    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.2987   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -0.4015   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -0.3912    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    3.2567    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    3.2646   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198    0.3103   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    0.3232    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    2.1407   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    2.1524    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 19 29  1  0  0  0  0
 20 24  1  0  0  0  0
 20 30  1  0  0  0  0
 21 25  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 25  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
565708

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.41
11 0.41
12 0.1
13 0.1
14 0.54
15 0.54
16 0.19
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.4
27 0.4
28 0.15
29 0.15
3 0.24
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.6
5 -0.6
6 -0.57
7 -0.57
8 -0.41
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 donor
1 5 donor
3 4 6 10 cation
3 5 7 11 cation
3 6 8 14 cation
3 7 9 15 cation
5 3 8 9 14 15 rings
6 12 16 18 20 22 24 rings
6 13 17 19 21 23 25 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0008A1CC00000001

> <PUBCHEM_MMFF94_ENERGY>
87.0095

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.107

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18410284779724549437
10411042 1 17329991811769513026
11056379 131 17978238476186271646
12107183 9 18334842915182725786
12128747 34 15288137854843613149
12160290 23 17901695939120584391
12403259 327 16370732512652843480
12643181 29 18410580587898514910
12788726 201 17830172768311814434
13052359 8 18266456684015132186
13140716 1 18336829680152832395
13583140 156 17167860902312603769
13590594 115 17402620649188807955
138480 1 17762056536458524422
13955234 65 18121507847630833555
14767858 380 18270099332516817557
15439362 3 18339925896854814884
15664445 248 17482278110516825583
16752209 62 18124303063707478786
17913733 40 18340785762324154537
18785283 64 18263646151858801435
19319366 153 18342729686076495727
204376 136 18408602561098507717
20554085 129 18057861641577295464
20642791 105 18192703660258665435
20739085 24 18190177876318579444
21033650 10 17631477629775979952
21049683 271 17903374610383377294
21307412 95 18128562422183937782
22149856 69 18193303861677009073
2255824 54 18124316004433372687
22907989 373 17905893930360233429
23366157 5 18120092775902186883
23558518 356 18189616214977290050
23559900 14 18049720720605249163
23569917 315 18411415111563615558
23598288 3 17971200476123044234
23929065 36 17840000164490952394
3091708 16 9120913500418015402
352729 6 18338802332856494543
4017518 198 18201716233578589918
4409770 3 18120931965336061939
474 4 18337670815433063665
59755656 520 18410567405657381412
6058803 2 17842267070385112189
6523845 18 17979396102278233181
67856867 119 18125712401427561513
79837 15 18409450322943993971
84936 182 18129658578302603241
9981440 41 18410011039888643259

> <PUBCHEM_SHAPE_MULTIPOLES>
464.19
10.27
5.27
1.08
0.06
8.35
0
-13.02
0
-0.04
0
0
-0.81
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.74

> <PUBCHEM_SHAPE_VOLUME>
247

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
