7599
  -OEChem-10241505353D

 35 36  0     0  0  0  0  0  0999 V2000
    0.0189   -0.0526    0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741   -0.1162   -0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.2618    1.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -0.2451    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    0.2022   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -0.2919    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.1532   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -1.4094    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    0.9624    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -0.0661    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    1.3114   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.0508   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -0.1582   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -1.3659   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    1.0060    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    1.2658    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -1.0963   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    0.0620   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296    1.1510   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    1.1880   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -0.5386   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.4691    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -1.2728    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.3550    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.8750    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    2.2553   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -1.9607   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -2.2760   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744    1.9768    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368    2.1675    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -2.0338   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654    0.0264    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226    1.8716   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9564    1.5302    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8328    0.9994   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
  9 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  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
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7599

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
20
16
62
61
23
19
22
40
66
58
7
6
42
24
45
28
35
54
41
33
9
50
63
57
4
47
17
49
25
5
64
30
8
52
2
10
14
34
11
26
15
46
18
65
51
29
59
44
13
31
21
60
12
27
56
37
36
3
39
55
32
53
38
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.14
5 0.2
6 0.42
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 4 8 9 13 14 15 rings
6 7 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001DAF00000001

> <PUBCHEM_MMFF94_ENERGY>
52.5646

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 17418094300171253158
10595046 47 18343304781828041264
106641 1 8069734205445426605
10730089 173 18187080621025529485
10835480 77 18342736368623933384
10968037 39 18131633396302895605
11089746 13 17748824141762250884
11315181 36 18131636707258574289
11719270 70 17703507710464062478
11796584 16 18342740728010743206
11858739 19 18272375248308443558
12107183 9 17621891885577716530
12236239 1 18040432204770668219
12516196 113 13758355570230911378
12616971 3 13118283715585801202
13288520 33 13183020727173097681
13533116 47 17489311841761926510
13668630 136 15051735304477607189
13685833 64 15123507025740050879
13862211 1 15267346206290294606
1420 363 12607405490114967892
14251718 22 18060138755975402946
14251752 14 18411415081935570397
14849402 71 10375285852726775682
15183329 4 18410013204436238690
15716309 27 9439404627273574693
15788980 27 18409737274431092746
17834072 33 18202002148864843690
17834072 8 17894634747104110966
1813 80 13686310096627590472
18222031 100 15195287534210268362
19489759 90 18411703183630171969
200 152 15698283296212449403
20157964 124 18341897403008229892
20281389 69 13406793337140952527
20645477 56 13695865939742794379
20645477 70 18202009785691600054
21150785 3 15626220247634757288
23081809 10 16558761095925317770
23198884 109 18411981343609574221
23402539 116 18408323302277195876
23536379 177 18413109450644264890
23559900 14 18130780209433953265
2767999 5 16950562190042297309
29717793 49 18273218577847549382
300161 21 18260264152923190690
3004659 81 18343023264244847838
3009799 131 18409166619095586120
329604 57 17489592264107516648
34797466 226 17346328141065757796
351380 180 18408044035130258356
351380 3 13901910002981374661
3545911 37 17095244717902561139
4072396 5 16370997521515627896
4073 2 18114187488249892042
4325135 7 17275105037693019844
5283173 99 18341895147502183376
5385378 56 16009021740035511504
57724786 102 15575290907390023756
59682541 35 12679167320284611486
59755656 215 17821729391047033114
59755656 520 15936410057178930819
633830 44 16878230882640275914
7495541 125 17346597508608308424
9971528 1 18040439910585582276

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
18.4
1.32
1
1.27
0.02
0.16
-2.63
-5.12
0.1
-0.1
0.2
0.02
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.77

> <PUBCHEM_SHAPE_VOLUME>
209.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
