6869
 OpenBabel05082101303D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -1.9211    1.9638    0.6508 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.9959   -0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199   -1.7800   -1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456   -1.9869    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    0.7662   -1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    1.8878   -0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -0.6274    0.7536 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    0.8655    0.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    0.4821    1.6353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3259    1.0580   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.3782   -0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0432   -0.0157    1.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6007   -1.1208    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    1.1729    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    1.7080   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -1.4589   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    1.1818   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    2.1076   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.6287   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -0.3538   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    0.3591    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -1.6314   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952   -0.9186    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215   -1.9138   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    0.4149    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.4860   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -0.4142    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314    2.2207    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4287    0.6907    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    0.7043    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    2.7518   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    1.6913   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    1.1768   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.3017    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -2.4882   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    2.0099   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    3.1351   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -0.2108   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852    1.1318    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -2.4012   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -1.1383    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -2.9071   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  6  0  0  0
 12 13  1  0  0  0  0
 12 27  1  1  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6869

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
73
86
79
52
84
91
70
12
92
71
10
82
20
34
67
3
64
66
28
31
53
89
85
43
50
37
19
39
65
68
56
48
26
88
69
59
30
1
45
13
80
74
72
90
94
16
35
47
21
18
58
42
63
40
7
8
32
29
77
46
87
17
22
11
62
6
76
27
93
54
78
95
44
25
57
38
60
61
83
49
14
55
36
75
33
9
41
81
4
2
51
23
15
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.45
10 0.23
11 0.36
12 0.28
13 0.58
16 0.66
17 0.57
18 0.34
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
34 0.37
35 0.5
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.36
7 -0.59
8 -0.65
9 0.44

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 10 14 15 hydrophobe
3 3 4 16 anion
4 7 9 12 13 rings
6 19 20 21 22 23 24 rings
7 1 7 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001AD500000056

>  <PUBCHEM_MMFF94_ENERGY>
89.8985

>  <PUBCHEM_FEATURE_SELFOVERLAP>
59.612

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342740710825086067
11370993 70 18272368668323554754
11405975 8 18342181059264233905
12403259 226 18336263547902996565
12403814 3 14620797072210118289
12422481 6 18195275302598753899
12467345 10 18343862203815940895
12592029 89 18187654552571744091
13224815 77 12247681539404883252
13533116 47 18342177829643609800
13583140 156 17346587565569360840
14251739 40 18413673521800474038
14251751 93 18260543386290995773
14341114 328 13470682633985186382
14347332 77 18409724093303282759
15163728 17 14418953091665541767
15196674 1 18410295809173879950
15238133 3 12757968244330045684
15239154 128 11314030179647676710
15788980 27 18412827984062349050
15848702 151 18335420175155033854
16752209 62 16370996378722257868
17349148 13 18343587356311182890
17492 89 18339367460490567574
17834072 14 18343865498461713724
18186145 218 17458062698375272121
19141452 34 18411140194990513324
19784866 170 9799695912908811706
200 152 17703788094175681192
20511986 3 18270947004226070170
20645477 70 18187368778923463872
21069387 34 18335427893316564856
21304303 282 17199109907680062865
22393880 68 17968642870353466133
23402539 116 18412823594727338557
23559900 14 18272929436591962672
463206 1 18057601173333556559
5104073 3 18412548729721011112
5161694 15 18113903736613200212
59755656 215 17895469237911966109
633830 44 17312828177376671613
6442390 28 10879700006092179076
7399639 24 17542517475237925272
9709674 26 18335990864771222506
9981440 41 17398113132789660424

>  <PUBCHEM_SHAPE_MULTIPOLES>
458.45
10.84
2.34
1.35
5.92
0.22
0.01
3.03
0.73
-0.67
0.44
-0.67
-0.11
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
971.37

>  <PUBCHEM_SHAPE_VOLUME>
256.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
