8944
 OpenBabel05082101303D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.1462   -2.6429    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -2.2183    0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.3012    0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107   -1.6935    0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -0.3919    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -0.0334    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.2895   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    1.2935    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.0630   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    0.4172   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    2.5628    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -1.8450    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    2.5284   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    1.4228    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.1406   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    1.4100   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    2.1573    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362    0.8752   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464    1.8835   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -4.0505    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    1.6474    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    0.1626   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -4.7933   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    0.6126    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.8724   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -0.6473   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -0.8239    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -0.0277    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.0346   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -0.4670   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    1.4044    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    2.1560    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    1.8608   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    1.0538   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    3.4116    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.7398    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    3.4843   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    2.4861   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    1.6533    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -0.6448   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    2.9355    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    0.6607   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458    2.4535   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -4.3036   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -4.3286    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    2.6240    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -0.0396   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -4.5354    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -4.5110   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -5.8750   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.8003    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -1.8475   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457   -2.6075   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338   -1.5311    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 26  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8944

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 -0.14
11 0.27
12 0.66
13 0.14
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
21 -0.15
22 -0.15
24 -0.15
25 -0.15
26 0.1
3 -0.81
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
5 0.2
51 0.15
52 0.15
53 0.4
54 0.4
8 0.27
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
000022F000000006

>  <PUBCHEM_MMFF94_ENERGY>
81.9353

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 18119793726542618770
10366900 7 17275110544141728264
105312 117 18040988523811439157
10835480 77 18339635750503475832
10940486 97 18189904282617745060
11370993 70 18412265042683148638
11405975 8 18334297612511944992
12549972 3 17987225827758965033
12555020 224 18410569582941893741
12596602 18 13182737027197865966
12643181 29 18408041789374227878
12788726 201 17987517009478068896
13135754 10 16372154276082351937
13583140 156 17772187776205672528
13690498 29 17906192985076124910
14117953 113 18194114115235695862
14251751 93 18188491397079881211
14347332 77 18267019651681477975
14705955 166 17416101908103828544
15183329 4 18335980883061978972
15537594 2 17458343014422813778
17349148 13 17846509127035085024
17859628 97 18335984177418004602
19141452 34 18334857238255449516
19930381 70 17977668606539824566
19958102 18 18263914596405636415
20511986 3 17631433627745783476
20715895 44 18339643334787492420
20775438 99 17120816270821293909
21065198 57 18265897041492828172
21315764 371 15052012377429123476
21344244 246 18340199671071916695
21703447 108 17551500472251343072
23559900 14 18341894125906524360
23572383 38 18131070446323457990
2747138 104 11023532661869610517
3004659 81 18260550005342000916
3009799 131 14189569707541078193
3027735 51 18124317099460018644
3298306 158 18410013204394437191
3383291 50 18412824707224582507
340366 18 18187088381403718580
350125 39 18337115657098924203
38695281 34 18337669716116647183
4015057 19 18130215064304383265
404807 14 16978446646810809382
44062 13 18333734649636438738
463206 1 18040711464261893914
5104073 3 18341336677484254960
513202 73 17970359324343718651
5309563 4 16680358616830952426
532947 4 18267872670456268423
5385378 56 18194973933354665793
559249 180 18333446551925555562
59755656 520 18333726928081572405
6138700 20 18268711610828850606
633830 44 16515963786993894916
70251023 43 17614283690420711859
7226269 152 18059576840998986752
7399639 24 17261306419772408393

>  <PUBCHEM_SHAPE_MULTIPOLES>
513.37
12.12
4.14
1.21
9.44
6.3
-0.07
-4.07
1.36
-1.39
-0.08
-0.66
-0.29
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1088.815

>  <PUBCHEM_SHAPE_VOLUME>
285.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
