69035514
  -OEChem-04192423233D

 69 73  0     0  0  0  0  0  0999 V2000
   -7.0753   -4.6308   -2.9790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -4.4679   -1.2793 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290   -0.1329   -2.8635 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815   -1.6509   -1.9179 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -0.2328   -3.3292 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    2.9850    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -4.0486    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -1.1782    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    4.3703   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    2.9674    0.8062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -0.7796    2.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    0.4157    1.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -3.7019    1.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    0.3602   -0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    4.2913    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    4.9446    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3874    4.3226    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    3.6526   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6606    2.4215    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    1.0406    1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.2523    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -0.9413    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    0.4060    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -1.7465    2.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -2.0131    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.6567    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -1.8448    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.4583    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.5190    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -1.9733    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -3.0112    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283    0.5874   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -3.0655   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -0.3677   -2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -2.0777   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639   -2.4773   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750   -3.7553   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    4.8977    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3905    3.3022    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039    4.8993    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    3.7133   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3399    2.3981    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    1.9141   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    1.8732    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    1.8660   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621    4.0377   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1968    3.9721   -2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.3497    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -1.2065    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5085   -2.6699    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -1.0076    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1483    1.6200   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1071   -1.8534   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 37  1  0  0  0  0
  2 41  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  2  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  8 33  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 28  1  0  0  0  0
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 14 65  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 48  1  0  0  0  0
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 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
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 22 57  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 28 61  1  0  0  0  0
 29 31  2  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 68  1  0  0  0  0
 40 41  2  0  0  0  0
 40 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69035514

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
10
71
15
108
93
116
16
79
118
52
88
86
50
5
97
112
29
8
110
101
82
60
46
64
66
100
70
33
53
62
72
102
78
90
51
106
76
40
61
21
94
98
99
95
103
17
24
25
119
83
74
56
69
22
117
75
85
89
120
73
48
96
58
113
81
107
115
67
114
68
105
80
42
121
20
18
59
91
28
26
43
19
32
44
111
104
36
35
14
9
12
45
39
109
41
23
49
2
27
11
77
37
54
4
63
38
34
92
57
7
87
47
65
6
84
30
31
13
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.12
10 -0.73
11 0.31
12 -0.71
13 -0.41
14 -0.73
15 0.3
18 0.27
19 0.27
2 -0.08
20 0.27
23 0.72
24 0.2
26 -0.15
27 -0.15
28 0.44
29 -0.15
3 -0.34
30 0.09
31 -0.15
32 0.11
33 0.54
34 -0.15
35 0.14
36 0.3
37 0.04
38 1.02
39 -0.15
4 -0.34
40 -0.15
41 0.16
5 -0.34
52 0.37
59 0.15
6 -0.57
62 0.15
63 0.15
64 0.15
65 0.37
68 0.15
69 0.15
7 -0.02
8 -0.57
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 12 acceptor
1 13 acceptor
1 14 donor
1 6 acceptor
1 8 acceptor
1 9 cation
3 20 21 22 hydrophobe
5 11 12 24 25 26 rings
5 2 37 39 40 41 rings
5 7 13 32 34 35 rings
6 25 26 27 29 30 31 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
041D65FA00000001

> <PUBCHEM_MMFF94_ENERGY>
54.3214

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.064

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18187369848396720534
11410812 94 18409171009416878046
11991303 11 18191028911066152276
12788726 201 18260817198671764530
13008946 62 17830202128661530956
13165053 182 17097232733757840676
13540713 5 17895475822593054610
13911987 19 18044665187347533720
14017579 153 18268436742144636331
14114211 80 17911229521995495577
14556957 393 18043271178812577710
15198563 99 18411147956471333716
15264996 19 18262507110180007149
15400415 2 17619333326284168201
15664458 18 18334299760733857227
15781502 685 18187355541592385770
16988056 13 17904183077925921577
16994733 274 14779817338950145478
18365409 1 18337950078750095613
19311894 1 18268131107881998329
3610482 184 18113907013720635430
4066623 53 18192137403175391681
4173938 77 17978223095872240903
437795 70 18410851096942763619
6201320 77 16128110991544429316
9980921 221 18408602552571864183

> <PUBCHEM_SHAPE_MULTIPOLES>
780.16
19.29
8.62
2.79
26.21
7.64
-1.47
-14.59
-22.13
-21.67
-2
3.03
-1.97
-2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1664.688

> <PUBCHEM_SHAPE_VOLUME>
439.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$