23176778
  -OEChem-04252402463D

 51 52  0     1  0  0  0  0  0999 V2000
   -1.9084    2.0025   -0.7353 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -3.0365   -0.1425 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177    1.0882    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -0.6042   -1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -3.3256   -1.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -4.0880    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    2.2029   -1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    1.9434    2.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.7166    0.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    2.1066   -1.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.9748    1.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -2.0762    1.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155    0.0548   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    0.3898   -0.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2920   -0.0599   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -1.2645    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -0.6589   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    1.2535    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    2.0311   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -2.3157    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -2.0307   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    2.1264   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    1.9987    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    2.0747    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -1.4635   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -1.5242    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -1.2024    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    2.2535   -3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.8660    3.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    0.4324    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    0.8828   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -0.8522   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -0.2810   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -1.3666    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -2.1294   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -1.3547    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -1.7081    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247    0.3478    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    1.7471    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786    1.9471    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -2.2319   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    2.0944    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -1.2225   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -1.3378    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -0.7584    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713    2.3112   -3.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.1464   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    1.3455   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    1.8273    4.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.9533    3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    2.7538    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  2  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  2  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23176778

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.33
10 -0.62
11 -0.62
12 -0.62
13 0.28
14 0.29
17 0.75
18 0.28
19 0.72
2 1.45
20 0.3
21 -0.15
22 0.39
23 0.39
24 -0.15
25 -0.15
26 0.16
27 -0.15
28 0.28
29 0.28
3 -0.56
37 0.42
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.65
6 -0.65
7 -0.36
8 -0.36
9 -0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 12 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
3 10 11 19 cation
3 13 15 16 hydrophobe
6 10 11 19 22 23 24 rings
6 12 20 21 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0161A64A00000001

> <PUBCHEM_MMFF94_ENERGY>
73.6693

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.845

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 15652463369254023260
11582403 64 15622251152186607640
12156800 1 14784381488830730314
12422481 6 18119498082256964248
12553582 1 18191871119830192991
12633257 1 18261676965736630771
13140716 1 18410291428402476011
14178342 30 17835786870008209784
14955137 171 17916595237027287643
15463212 79 17465391106694557052
17492 54 17969239884014259182
17921350 177 16879598614374275237
20600515 1 18339365154562310190
20642791 178 18261686886831425053
20691752 17 17603578660202101307
20764821 26 18187649175499906475
20775530 9 17761208821631351786
20905425 154 18123474049162203198
23559900 14 18260255336046201141
238 59 17751953330796848556
3052486 1 17758674834213533788
35225 105 17690284128665730395
392239 28 17915161439473112826
469060 322 17828500076202634722
6287921 2 18131343129243923575

> <PUBCHEM_SHAPE_MULTIPOLES>
549.37
7.17
4.31
2.62
7.11
2.16
0.63
0.12
0.08
-2.49
-0.27
-1.48
-2.22
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.854

> <PUBCHEM_SHAPE_VOLUME>
322.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$