657202
 OpenBabel05082101313D

 52 53  0  0  1  0  0  0  0  0999 V2000
   -0.5401    1.3815    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -0.5950    1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -0.7771    0.1173 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6009   -0.1923   -1.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0397    0.5203    0.9502 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5540    1.0071   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    1.4694    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    0.2848   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    1.0611    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    1.3263   -0.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0122   -1.8346    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -1.4778    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.2358    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    0.1038    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    1.3128    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -1.2114    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    1.2246    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -2.4488    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    1.1413   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.5318   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -0.9572   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    0.3103    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    1.8123   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    0.7026   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    1.3951    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    2.5202    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    0.7624   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.5589   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.4503    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    2.0298    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    2.3160   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.7764    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -1.7320    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.8236    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -0.7804   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -1.8494    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -2.3027   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.0951   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    2.2412    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    1.3934    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -1.2246    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121   -1.3136    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    2.1380    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828    0.3978    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -2.5314    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -3.3316    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    1.9317   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190    1.2606   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    0.1733   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -2.4015   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -3.5153   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.7862   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  1  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
657202

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
11 0.5
12 0.5
13 0.66
14 0.06
2 -0.57
3 -1.01
4 0.5
5 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 cation
5 14 15 16 17 18 hydrophobe
8 3 4 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000A07320000003D

>  <PUBCHEM_MMFF94_ENERGY>
70.9022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18333445452171581571
10366900 7 16702304554897151072
10616163 171 18340774848174425351
11370993 70 18201717336514278839
12346177 29 18343298210707524047
12403814 3 12396302582213756305
12500047 106 18413105086957407651
12555020 224 18341325588015703391
12670545 47 16845290565921688614
12788726 201 17560250111034313937
13296908 3 18272376407358470744
13583140 156 17917138519808294777
13675066 3 17749116586365127425
13760787 19 18410300232842534412
14115302 16 18409174276990321020
14289901 80 18269276927198436840
14787075 74 17626669654553423992
15196674 1 18408606976061196114
15375358 24 17989488523999468925
15788980 27 18186241735959286632
16752209 62 18268144254291932641
16945 1 15267069146772170152
17349148 13 17561083596893348841
17834072 8 18041562434188966621
17980427 23 17677889222654415932
18186145 218 15647055992706630464
200 152 15698000730308946013
20279233 1 17847065479860236653
20442098 301 18058733640134124470
20645477 70 18342462504028272462
20681677 76 17701810201543261817
21709351 56 18264492952433434052
22393880 68 18341621468249194038
23402539 116 17894627093525422844
23402655 69 18334299772864384876
23557571 272 18129099094667260497
23559900 14 18412829088449309704
2838139 119 16444727395662373901
296302 2 18341897415244519096
34934 24 18408884048733286473
5104073 3 18335143102335056313
58051976 100 18336833099626723119
6333272 397 10375860875141396256
633830 44 16950004746315953896
69090 78 18411416181515867401
74978 22 18340771528533840833
9709674 26 18340207513201735275

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
9.33
2.3
1.33
4.18
1.4
-0.31
-1.73
-1.46
1.12
-0.19
-0.08
0
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
790.825

>  <PUBCHEM_SHAPE_VOLUME>
234.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
