138393288
  -OEChem-08082410243D

 46 48  0     1  0  0  0  0  0999 V2000
   -0.3292    2.9381   -0.4045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144    2.3806    1.2081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.4807   -2.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -2.7284   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    1.7766   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -0.9998    0.8821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    0.6430   -0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6773    0.8794    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.6354    1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    2.5198    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -0.7153   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    2.1339   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.8666    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -1.8126   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -2.1151    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    3.4043   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -3.0612   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -3.2123   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -2.2773    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -2.0464    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -0.4923    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    0.5704    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -1.0555   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    1.0701    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -0.5561   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    0.5068   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    0.7165   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -0.0340    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    1.5297    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    0.9333    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.2123    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    2.7339    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    3.4628    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -0.0265    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.7076   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    3.8611   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    4.1435   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -3.9155   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -4.1901   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -3.2958    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.6273    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -0.5268    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    1.0093    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -1.8785   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132   -0.9939   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5714    0.8856   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138393288

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.29
10 0.3
11 -0.14
12 0.57
13 -0.15
14 -0.15
15 -0.14
16 0.35
17 -0.15
18 -0.15
19 0.2
2 -0.18
20 0.57
21 0.12
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
3 -0.57
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.57
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.66
6 -0.55
7 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 11 13 14 15 17 18 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
083FB6C800000001

> <PUBCHEM_MMFF94_ENERGY>
68.1492

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18117304552570305268
10906281 52 18188501271579063356
11479125 193 15407483520079247264
11513181 2 17988363663532832335
12422481 6 18191276357111974752
12633257 1 17749941275624816724
12925494 130 18264494980227787865
12978246 48 18191871347468552617
13402501 40 18260823791620324596
13965767 371 18265312032887620306
14251764 38 18190461760508251123
14848178 96 18409166640427666595
15003188 8 18339347673770829144
15081414 286 18335707113235271061
15210252 30 17895494578224521748
15238133 3 17604427513844629378
15420108 30 18199731692167594018
1601671 61 18260550082498269188
17093844 170 18409165519900489120
17818456 19 17915468194812378889
20511986 3 17988628693407105821
20567600 299 18340488992378487088
21033648 144 18335696122989116679
21033648 29 17168705229101864783
21298829 104 18411980248272237593
21315763 76 18262220206174463749
21475661 188 18113897199409322459
21860390 5 18411987944399705238
22122407 14 18052836754102538585
22149856 69 18270134530054318675
22749437 52 18192995043650977393
23227448 37 18263641926101728927
23559900 14 18410016541694594242
25265897 201 17843714220243707959
3014063 31 18263927631225184517
338550 245 18189345584597888061
3680242 22 18113610158080974760
474 4 18334292110579607179
508706 21 17749383720730919197
513532 50 18131078125413539534
550186 83 17385435505933336948
574716 61 18271509967075164399
6328613 192 18117278271602707532
653340 110 18266449923763846025
8509985 295 17386268970280288538
9543594 6 18194404381577951097

> <PUBCHEM_SHAPE_MULTIPOLES>
517.11
11.84
4.32
1.52
16.57
0.18
0.09
4.08
-1.16
-2.94
0.42
-0.35
0.71
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.498

> <PUBCHEM_SHAPE_VOLUME>
293.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
