60166206
  -OEChem-04242409553D

 64 67  0     0  0  0  0  0  0999 V2000
    3.2998   -1.9848   -0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -3.5759    1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -3.5866    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    2.7644   -0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -3.0259    0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -2.6328    0.6309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    3.3545    0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -4.0440    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -2.2647   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -3.4198    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -1.6289   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -2.8955    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -2.7992    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -2.0939   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -1.8540    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -1.1154   -1.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -1.7316    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983   -3.5288   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -0.5145    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -2.2047   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    0.4743   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    3.0875    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    2.3668   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    2.2941   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    1.8707   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -1.2160   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741    0.1236   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.9629   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    3.4254    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    3.0137    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    2.2106   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    2.8287   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    4.0849    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    5.5346    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    6.7204    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -4.7969    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -4.5444    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -1.5178   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -2.9921   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -4.1990    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.7323    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.8625    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -1.1400   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -0.0908   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -1.3444   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791   -1.1393   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -0.8300    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -2.5118    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.5332    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -4.2505   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -3.8925   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -3.5818   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -0.2504    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -3.2451   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -1.4894   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    0.8789   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.4043   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    3.9845    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    1.7003   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    3.2641    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    2.9339   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7070    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    3.8443    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    7.7719    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 25  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  2  0  0  0  0
 19 53  1  0  0  0  0
 20 26  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 59  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  3  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60166206

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.43
10 0.3
11 0.3
12 0.54
13 0.78
14 0.28
15 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 -0.15
24 0.09
25 0.4
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.3
33 0.46
34 -0.2
35 -0.18
4 -0.57
5 -0.66
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.15
64 0.18
7 0.05
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 35 hydrophobe
1 4 acceptor
1 7 cation
4 14 16 17 18 hydrophobe
5 7 22 23 31 32 rings
6 15 19 20 21 26 27 rings
6 22 23 24 28 29 30 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
0396103E00000001

> <PUBCHEM_MMFF94_ENERGY>
95.7582

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.839

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17750786662722614167
10290309 65 17761778768049328197
10429389 16 17624995832736945270
10670039 82 18118972386665881558
10864689 126 17906168447938368988
1100329 8 18338521816269394701
11049842 53 17682690871162759332
11513181 2 18127401461398864654
12156800 1 15216072598926908543
12788726 201 17833553392582856018
13615921 28 18340480093680699007
14040221 299 17185611645654682828
14068700 675 18270108012265939925
14394314 77 18195530285616347752
14647877 51 18338797931005308344
15297060 5 17984144751512804970
15320294 125 16961511354897935600
15351339 4 18334858337661406826
15968369 153 18131061637814739940
15968369 26 18266727147255489020
16067690 210 18054792776007307750
161222 10 17761805899731907550
20028762 73 16828693717485748039
20764821 26 18264211309920850122
21344244 246 17979900933726482735
21796203 349 17905366989898321513
23559900 14 18339630188409174247
23569943 247 15262054368290796796
238918 7 17691126358767139380
3298306 158 17977381956401575615
392239 28 18194682566994029474
437795 70 17837233492984150238
45266715 3 17764851877848494479
463206 1 18337682897113023596
50677037 204 18270402659881039098
5171179 24 18412545443865131606
9961470 85 18337386171208234753
9980921 221 17834705724631984710

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
10.31
9.17
1.52
1.63
7.46
0.12
-5.61
3.33
-10.78
-3.83
-0.62
-0.32
2.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.603

> <PUBCHEM_SHAPE_VOLUME>
374.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
