8111009
  -OEChem-05132411263D

 47 48  0     1  0  0  0  0  0999 V2000
    3.9185   -2.5763    0.3024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.4146   -1.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -1.4412    1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.5931   -0.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.1714   -0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -0.1552   -0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -0.4327    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -1.1971   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.3853    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.3902   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.3732    0.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9837   -0.2464   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    1.9034    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.0989    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    2.5105    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    2.4324   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -0.9195    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    1.4342    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -1.0228    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601   -0.6187    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    1.7349    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    0.7085    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223   -1.4023    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.4402    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    0.0529    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -1.2757   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -2.2157   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    0.3778    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    1.4271    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    0.5825   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.9294   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    0.0134    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    2.2355    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    0.0656   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    3.6022    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    2.1475    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965    2.2624    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    2.1574   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    3.5281   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.0963   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    2.2523   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973   -1.4067    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    2.7681    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    0.9428    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0768   -1.7935   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718   -0.5235    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984   -2.1741    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8111009

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.37
11 0.36
12 0.57
14 0.1
17 0.18
18 -0.15
19 0.57
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.06
3 -0.57
34 0.37
4 -0.66
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.84
6 -0.73
7 0.3
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 cation
1 6 donor
3 13 15 16 hydrophobe
6 14 17 18 20 21 22 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
007BC3A100000001

> <PUBCHEM_MMFF94_ENERGY>
72.9391

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411981368909912240
11135609 201 18194677301718351616
11315181 36 12251903689719631276
12011746 2 13334730245586855899
12107183 9 17835520419159436314
12236239 1 18202563960947376378
12403814 3 18131070450644441655
12596602 18 18040712576188775360
12616971 3 17917987287593765862
12670546 56 18187362104037838400
12892183 10 18334858299038323790
12916748 109 18343868826966448668
13073987 5 18411134706523319842
13167823 11 18412260597650674314
13533116 47 18335420158133810290
13583140 156 18409441458136483727
13782708 43 17168138976355912682
13785724 45 17551518743644509918
14251732 16 18410012182139070266
14341114 176 18408889554833692258
15188451 53 17385722543013632067
15788980 27 18130783439254478278
17349148 13 14779553391507603099
17492 89 18269838606089932254
17844677 252 18411143515332451536
18222031 100 15357696396870627398
19433438 28 18409163320655563976
19489759 90 17167858669156157437
200 152 14707205539559079279
20645477 56 17275101730240978861
20645477 70 18343305830312141254
20681677 155 11672065237811860917
21033648 29 18341315756598439456
21267235 1 18343588426364720558
23402539 116 18336824281974721887
23559900 14 17822289154171442841
350125 39 18131350834515245585
4325135 7 18272372001006887567
4340502 62 18335419097656650682
5104073 3 18338231562215728568
542803 24 17275106150047234250
7495541 125 18201437021099350688
8272917 22 18341612565262394390

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
14.77
2.29
1.3
3.64
0.7
-0.25
-0.62
3.26
-0.94
0.24
-1.2
-0.08
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.874

> <PUBCHEM_SHAPE_VOLUME>
260.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$