67625267
  -OEChem-05102411023D

 72 76  0     1  0  0  0  0  0999 V2000
    3.4575    2.1100   -2.6374 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    1.0612   -5.0240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    0.0133    1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    1.3421    2.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -2.8190   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -0.7944    0.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   -2.3277    1.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    0.3004    0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7332    1.5680    1.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2140    1.6601    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.9688    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.3789    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    0.5021   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    2.8626    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -1.1577    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.1284    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -1.8264    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    1.1356   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    0.0506   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    3.7145    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    3.1873    2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -2.2103   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530   -2.5661    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -3.4771   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -3.8448    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -3.8071   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835   -1.7306   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    1.3177   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    0.2327   -3.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    4.8910   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    4.3637    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.8662   -3.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    5.2156    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -1.0958   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -2.2758    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454   -1.0062   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6849   -2.1862    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590   -1.5514   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    1.8390   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    2.4946    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473   -1.8250    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -1.2791    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    0.4963    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.2025    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.0290    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.3144   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    2.1281    3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.2070    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -1.0744    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    1.4912   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.4248   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    3.4949   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    2.5365    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -1.3455   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -2.0648   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -2.6803    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -1.7145    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -4.3193   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -3.3475   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -3.9762    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -4.7128    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843   -3.0479   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293   -4.7702   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -0.1207   -3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    5.5522   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    4.6152    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    6.1306    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -0.6671   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -2.7723    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8923   -0.5116   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3186   -2.6106    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3396   -1.4816   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 47  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 50  1  0  0  0  0
 19 29  2  0  0  0  0
 19 51  1  0  0  0  0
 20 30  1  0  0  0  0
 20 52  1  0  0  0  0
 21 31  2  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 32  2  0  0  0  0
 29 32  1  0  0  0  0
 29 64  1  0  0  0  0
 30 33  2  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 36  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  2  0  0  0  0
 35 69  1  0  0  0  0
 36 38  2  0  0  0  0
 36 70  1  0  0  0  0
 37 38  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67625267

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.18
11 0.3
12 0.3
13 -0.14
14 -0.14
15 0.28
16 0.27
17 0.54
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.27
23 0.27
27 0.09
28 0.18
29 -0.15
3 -0.56
30 -0.15
31 -0.15
32 0.18
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.68
47 0.4
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.66
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.81
70 0.15
71 0.15
72 0.15
8 0.42
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 cation
6 13 18 19 28 29 32 rings
6 14 20 21 30 31 33 rings
6 27 34 35 36 37 38 rings
6 6 8 9 10 11 12 rings
6 7 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0407E13300000001

> <PUBCHEM_MMFF94_ENERGY>
120.185

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.755

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18197787797857512065
11115154 58 18334858282275289953
11578080 2 18115568448541587245
11763715 3 18266200352267550400
12166972 35 18187085044420045783
12633046 712 17971499479330997099
131258 43 18341065038594354182
13636023 20 17385996274127092294
13782708 43 18190178070241896579
14068700 675 18262238803108886238
15198563 99 18268424625108451381
15219462 58 18118704333535200713
15876981 60 18265906748287579428
17980427 26 17836916064160341052
18365409 1 17904763280863886517
19315092 285 18261402126642349454
20600515 1 17845100558282571041
2132832 1 18262247620655483774
21716022 299 18261406567243024228
23559900 14 17749666402836312107
24771750 20 17756993672228912296
25222932 49 17552073322558692255
32027 91 18338792412310690443
3380486 77 18130232648327650587
376196 1 15144359443806961645
497634 4 17973165029178412474
5081480 168 17385709318904780535
6669772 16 17909551997024870505

> <PUBCHEM_SHAPE_MULTIPOLES>
758.19
12.72
6.22
3.42
13.48
5.23
4.59
-22.47
-0.65
-8.15
-3.03
-2.86
2.23
-1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1617.14

> <PUBCHEM_SHAPE_VOLUME>
419.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$