1131
  -OEChem-09032118343D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.3336   -2.6776    1.6894 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    2.1380   -0.1715 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.5833   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    2.2430    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    2.2284   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    3.1262   -0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -2.1411    0.1151 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5473    1.3831   -0.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    1.0771    1.5675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.3142   -2.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.7978   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -2.0365    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -1.9964   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.8090   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -2.6199    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.6346   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -1.2558   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -0.4133    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.1610   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.1356    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    1.7729    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    3.1188    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -2.2230   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.7516    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946   -2.5632    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -1.9401   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154   -2.9522    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.9808   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -0.3482   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -1.9933   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -0.2832    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.2980   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   -0.6747    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    0.3252   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.2985   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    3.1097    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    3.4261    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    3.8571    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    3.1215    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    3.1057   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
  8 19  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 19  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
1131

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
41
77
53
70
97
47
90
64
62
104
44
98
82
5
15
95
55
21
94
11
91
75
25
79
89
1
39
59
96
23
84
102
66
60
50
57
73
6
54
7
4
22
36
81
85
45
99
78
49
34
29
14
88
24
32
16
12
103
30
26
27
13
106
100
46
40
35
63
86
20
80
93
43
83
8
61
48
18
58
92
9
28
51
68
76
105
72
10
17
74
3
67
38
19
69
52
101
56
42
31
87
33
37
71
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.9
11 0.15
12 -0.14
13 0.66
14 0.18
15 0.22
16 -0.14
17 0.18
18 0.28
19 0.41
2 1.51
20 0.16
21 0.48
22 0.14
27 0.15
3 -0.55
33 0.15
34 0.4
35 0.4
39 0.5
4 -0.77
40 0.5
5 -0.77
6 -0.7
7 -0.18
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 8 10 19 cation
3 8 9 21 cation
4 2 4 5 6 anion
5 1 7 11 12 15 rings
6 8 9 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000046B00000002

> <PUBCHEM_MMFF94_ENERGY>
18.4341

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.841

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338229466203115687
10670039 82 18261402195050700292
10764073 3 17267188373922465338
11221954 11 18341897406559366114
12156800 1 11395084325648367345
12173636 292 18263359355433610574
13122387 1 18411979148248978489
13402501 40 18126562559712292169
13764800 53 18116154561253401834
13965767 371 17749936765914606220
14123250 116 18129953277932199665
14251757 17 17845948354835343492
14466204 15 18265604399938726034
15295992 7 18335426742202578594
15848702 68 17830723266948835407
18981168 100 18335967684553391711
19930381 70 14949838476563498738
21524375 3 18266178336128391647
21860390 5 17333073236387422479
21864079 5 18411693318069135443
22749437 52 18338226094490602193
23503958 25 18337124460937816626
238 59 18126012563417042121
3524813 1 17986669483401889017
469060 322 18116167730245020041
5048184 11 18335988566906190493
526903 126 18410570691481325473
5939293 188 17619054041555057449
7808743 9 18115602563714219620
9981440 41 18266166400240300978

> <PUBCHEM_SHAPE_MULTIPOLES>
417.05
7.89
4.05
1.67
0.01
1.95
-0.24
7.08
-0.03
-2.27
0.97
0.83
-0.38
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.302

> <PUBCHEM_SHAPE_VOLUME>
246.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$