7599
 OpenBabel05082101303D

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.8480    1.1578    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -1.0895   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    2.3761   -1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    0.8514    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    0.4014   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    1.5545    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.1993   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.5064    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    1.5646    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    1.4386   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.3845   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -1.3448    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -0.4513   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -1.1600    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    0.9110    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -0.1772   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -1.9063    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   -1.3224    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -2.4827   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    0.8840   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.3748   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    2.6463    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    1.2601    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.0788    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.6257    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    1.2782   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -1.8223    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -2.2198   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419    1.4683    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814    0.2776   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -2.8003    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -1.7601    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -3.0577    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264   -2.6688   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -2.8267   -1.1731 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>
00001DAF00000014

>  <PUBCHEM_MMFF94_ENERGY>
61.3659

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410578358034937107
10447042 23 18410846681510746070
10610426 29 18410571773407324224
11578080 2 18337653257533742592
11796584 16 18272936024897454887
11806522 49 18341332274941945568
12236239 1 18408888412462224818
12390115 104 12324232820791954623
12553582 1 17969809426489310796
12633257 1 17988369139769226040
13083527 12 18334852836241194236
14178342 30 17130731412786818315
14251751 18 18342734169874938815
14251751 93 16589424181806777277
14576447 43 18336548308434353422
14787075 74 18130227185355869464
15342816 4 18410863157131621254
15415430 10 18412261744164011406
15880784 105 18272091561497331098
17834072 14 17918275333380036697
1798214 20 18333731320947119978
18186145 218 15068635884786410932
19141452 34 18338520712288862673
200 152 17822295643766676684
20374829 77 18272650182197453783
20511986 3 18335406955324649146
20626108 58 18410006662942447579
20645477 70 16950578674717441248
21033648 29 15267055887659664146
21069387 34 18187373129055486698
21250096 35 18408604751452480162
21503847 285 10015597115777096272
21728266 224 18342452630135894083
22854114 59 15051729759864458912
23402539 116 17676489402264576676
23419403 2 18128227108605650265
23557571 272 17203343177812221419
23559900 14 18272925033670456536
2637199 183 10519982673662323220
339767 52 18343292674194330583
347723 3 15791729672449363768
439807 62 18117276063989894167
458136 41 12463579460802493052
46194498 28 16878224289628230503
463206 1 18127126605426023919
5104073 3 17988930028396600347
5161694 15 14996293525921385874
573450 72 18340487768307279873
6442390 28 15267050476607299124
76465 3 18409444786773080724
9709674 26 18337685117653391770
9981440 41 17323248481023126409

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.4
10.47
2.25
1.2
0.45
0.28
0.08
6.33
0.44
-1.41
0.1
0.3
-0.28
-1.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
792.915

>  <PUBCHEM_SHAPE_VOLUME>
207.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
