52520026
  -OEChem-04162412333D

 51 53  0     1  0  0  0  0  0999 V2000
    3.9233   -0.3157   -1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -2.5165    1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -3.8882   -0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    2.3083    0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.3299    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.6726   -0.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    3.4139    0.7874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    3.5291    0.8168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    1.8053   -0.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0508   -1.7636    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    0.2794   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -2.3261    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    2.4557   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.1613    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -3.0139   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    2.4744    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    2.2575   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -2.6840    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -3.3716   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -3.5365   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.4485   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    2.8558    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    1.8366   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    1.2380   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    2.6455    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    1.6109   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3474    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -4.5769   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    2.1113    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -1.9785    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -2.2270    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.2485    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    2.1265   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    3.5471   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    2.1980   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -1.6259    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -3.1476   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -4.0581   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    0.9709   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    3.4867    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.6040   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    3.1146    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8425    0.7229   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    2.4703   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541    1.4693   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -0.4463    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.3446    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -1.3548    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -3.9096   -2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -5.4702   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -4.9197   -1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52520026

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.44
11 0.57
12 -0.14
14 -0.15
15 -0.15
16 0.46
17 0.05
18 0.08
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 -0.15
26 0.14
27 0.28
28 0.28
3 -0.36
32 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 0.58
40 0.15
41 0.15
42 0.15
5 -0.73
6 -0.71
7 -0.42
8 -0.23
9 0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
3 6 8 16 cation
5 4 6 7 8 16 rings
6 12 14 15 18 19 20 rings
6 17 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0321645A00000001

> <PUBCHEM_MMFF94_ENERGY>
78.7107

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18337942429428398944
11014199 57 16970262943337016887
12156800 1 17835480029060008216
12553582 1 17256242644766233097
12788726 201 17614837848476266632
13122387 1 18264773168451417953
1361 2 18269264678457993695
14178342 30 17040620701304433576
14681490 219 17691113160570639823
161222 619 18120963632424718195
17138139 8 18127103464009656893
19026451 147 17542478576082784007
19930381 70 17979351954852320281
20737093 15 17834629948950347125
20764821 26 18410011048098775491
21197605 99 18335427893939447267
21304303 94 18339939112580052628
21421861 104 17836098770533901345
22113638 7 18264756680404355890
238 59 18192437368049271104
25265897 201 16907557095136092287
3014063 31 17905878537329598831
3298306 158 18334853884017905629
35225 105 18195266596193395493
463206 1 18267015068766743753
5171179 24 17840305854921000336
6287921 2 17551228467994102435
653340 110 17908687772490787120

> <PUBCHEM_SHAPE_MULTIPOLES>
533.71
7.54
6.73
1.53
7.32
3.8
0.02
-3.9
-1.41
-3.11
-1.38
-0.04
0.95
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1134.121

> <PUBCHEM_SHAPE_VOLUME>
300.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$