69321672
  -OEChem-05112405043D

 61 62  0     1  0  0  0  0  0999 V2000
   -6.5474   -3.8216   -1.8819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    2.1268   -1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    0.0424    1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990   -2.6437   -0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    5.5565   -0.4782 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3178    0.9649    0.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -1.2820   -0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    3.3301    0.1075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3022    3.9690    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    4.3028   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    5.3089    1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    6.2156    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    2.0943   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -0.3458   -0.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7327   -1.4573    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    6.4550   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -1.4462   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -2.5995    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -0.4785    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -2.4899   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431   -3.6436    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773   -3.5702   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -1.6354   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874   -4.6899    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987   -2.4587   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139   -1.1596    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7329   -2.8064   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -1.5071    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076   -2.3308    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961    3.0596    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    3.3046    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793    4.1202    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.8246   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    4.5153   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    5.8051    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    5.1396    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    6.5025   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    7.1348    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -0.4127   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    1.0706    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -1.3928    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -2.4303    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    5.9830   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    7.3684   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.7397   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -1.4902   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436   -0.4957    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -2.5916    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -3.5544    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -1.5382    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -2.4684   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -3.6539    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -4.5945    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -1.6704   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6775   -4.5539   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821   -4.6838    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   -5.6456    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -2.8290   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -0.5162    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750   -1.1366    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4473   -2.5932    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69321672

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
54
79
93
9
51
11
72
114
84
42
48
104
37
34
20
46
86
101
52
99
36
89
15
109
91
76
35
27
103
26
39
45
62
66
82
12
118
77
41
57
67
94
24
32
90
3
97
105
74
65
47
92
58
96
108
50
100
33
43
85
70
60
16
115
116
88
63
73
59
87
61
102
21
81
119
19
106
64
40
2
8
95
14
23
10
98
31
113
83
78
22
25
13
7
110
112
29
38
71
18
17
68
80
28
56
6
111
53
49
55
107
117
4
44
5
75
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.27
12 0.27
13 0.57
14 0.36
16 0.27
19 0.57
2 -0.57
21 0.06
22 0.45
23 0.12
24 0.06
25 -0.15
26 -0.15
27 0.18
28 -0.15
29 -0.15
3 -0.57
4 -0.57
40 0.37
5 -0.81
54 0.37
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 -0.55
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
5 15 17 18 20 21 hydrophobe
6 23 25 26 27 28 29 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0421C3C800000001

> <PUBCHEM_MMFF94_ENERGY>
51.8265

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 45 18340483353160683242
10411042 1 18410294683465667858
11062273 19 18047749587829015656
11331351 85 18271252616623650323
11763715 3 18264224529872670926
12218070 45 17841447938243672057
12522641 68 17329427242907950278
12758862 56 18335417942374077059
13248334 5 18194960979326976008
13757389 114 18051416158581634073
13955234 65 18122347041243391163
14068700 675 18130790057752362635
14394314 77 18337957775289415635
15773216 30 17978507869272935119
15876981 60 18190188896766902774
15980000 95 18411423899408750004
16087824 20 17977104562193039345
16114785 44 17622442736360701889
18393751 57 17041767483364413784
20238998 120 18411135797239336377
20771845 65 18341896316207716971
21120745 212 18192152599038392250
21304303 172 18270122284553112617
21796203 349 18120409585649247595
22311459 1 18193555795119525072
23523766 6 18340761632755455447
23559900 14 18266454485599246515
283562 15 18116999875489983090
3627633 1 18266457611843995772
4017518 198 17542508683804107732
504843 32 16965764321318130484
5219985 9 18410858732904576979
5969126 39 18337671897886706722
6058803 2 17842272851042555671
6673363 416 18338529556602549750
6697151 62 18264746871116361391
6698420 124 16905531413098057818
6700243 42 17770810951988661278
77188 2 18410292510396449020

> <PUBCHEM_SHAPE_MULTIPOLES>
566.13
16.2
11.46
1.37
2.96
22.2
-0.15
-41.67
-2.14
17.34
-1.76
-1.36
0.8
-2.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.481

> <PUBCHEM_SHAPE_VOLUME>
330.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$