64962602
  -OEChem-04262419543D

 36 37  0     1  0  0  0  0  0999 V2000
    1.0340   -1.6738    1.6828 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.4078   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    3.1977    1.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    1.2893    0.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    0.5891   -0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.4156   -0.7364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0091   -0.5907   -0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9925   -1.4929    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.2685   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    0.1390   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.0284   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    2.2287    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -2.5015    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    0.1118   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.9159    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.7024   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -1.3533    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.2651   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -0.7628    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    1.0398   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -1.2301   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -0.8929    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -2.0562    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.3982    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.6178    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594   -0.5540   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    0.9093   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    2.4361   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265    2.5378    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -3.1987    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -2.0160    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -3.0852   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511    1.4991   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234   -2.1530    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    0.7236   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690   -1.1035    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962602

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
11 0.36
12 0.57
14 0.12
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.73
5 -0.48
6 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
6 14 15 16 17 18 19 rings
6 4 5 6 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03DF402A00000002

> <PUBCHEM_MMFF94_ENERGY>
74.7444

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18337392771998014267
10906281 52 18200042746457094997
11543360 7 16950845907034063447
11578080 2 18045467925514865036
12236239 1 18334574603869339804
12553582 1 18272366533208013287
12596599 1 18116436938500220610
12788726 201 18198052587292342633
13032168 30 18260552220806478962
13103583 49 18124063319081585259
13140716 1 18272938228121232545
13538477 17 18337952268945597748
13760787 19 18040150717162295823
14787075 74 17974292319878776726
15196674 1 18040714792123134186
15375462 189 18335422425718000851
16752209 62 18270665468645050893
16945 1 17989200443436786854
18222031 100 17916862538590686567
19422 9 18336828572646946438
200 152 18333447646836267134
20028762 73 17558270088525851199
20510252 161 17917709054974738552
21634736 98 18335424603656446486
23402539 116 18131059433536480102
23419403 2 14152587603216048410
23557571 272 18059293141661284756
23559900 14 18335695066215982960
238078 22 18335427901653499719
26918003 58 18333723615722959110
2748010 2 18129645504702222221
2871803 45 17604423115244866923
3312278 4 18334573534069158911
3323516 105 18042122222772313899
34934 24 18057314196608864412
465052 167 18268438013081188927
474 4 18114748265229663860
7097593 13 17830450575417992466
77492 1 18262803948027829740
81228 2 18129108818605554953

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
7.91
2.56
1.24
0.82
0.86
0.22
-3.82
-1.29
-1.64
1.33
0.02
0.09
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.298

> <PUBCHEM_SHAPE_VOLUME>
212.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$