60190447
  -OEChem-04162405203D

 63 67  0     1  0  0  0  0  0999 V2000
    9.7512    3.2909    0.4976 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -0.5673    0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -1.2808   -2.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    3.0633   -1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -3.5767   -0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -1.0852   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.9055    0.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    1.0368    0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    0.7121    0.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -1.8165    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2754   -1.4411   -0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0026   -2.1718    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -1.1673    2.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.0525    1.2137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9704    2.5678    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0624    3.8632    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9247    2.5699    1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -0.6672   -1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.0663    1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7229    2.2562   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -2.6992   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -4.2892    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -1.3506   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.6847   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -0.2274    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    0.4599   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -0.7836    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    0.5480   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    1.1230   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    0.8861    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    1.8859    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    0.0569   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6705    2.0569   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    0.2280   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0205    1.2278   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -0.9215    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -2.3515   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -3.1593    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -2.2260    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -0.1953    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -1.4887    3.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -2.0405    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8843    2.2175    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0231    4.3627    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107    4.5324    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    2.3843    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7933    2.1991    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.6324   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    0.3861   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -0.2213    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    0.9659    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -4.3660    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -4.9550   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -4.6094    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085    0.4903    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -1.3079    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.0620   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.0818   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    1.3572    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705    2.5321    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950   -0.7378   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181   -0.4168   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723    1.3493   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 55  1  0  0  0  0
  9 25  1  0  0  0  0
  9 30  1  0  0  0  0
  9 59  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 25  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  2  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190447

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
53
74
146
120
96
14
105
132
56
54
114
71
16
89
5
142
128
91
141
59
47
86
42
148
10
107
119
61
124
35
79
38
26
76
133
97
126
8
28
36
50
75
52
134
151
67
103
113
7
106
122
101
92
82
24
66
112
130
3
77
41
34
46
149
33
51
109
29
15
118
136
70
40
145
44
150
30
104
63
147
98
83
55
81
94
135
73
99
43
140
87
6
27
25
19
9
20
131
143
117
125
72
102
111
95
93
4
37
31
12
108
23
45
60
88
90
22
69
116
39
144
121
80
64
32
139
49
129
65
138
57
84
62
2
78
127
48
100
13
58
115
123
17
68
137
110
11
18
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.18
10 0.3
11 0.28
14 0.28
15 -0.1
16 -0.2
17 -0.2
18 0.28
19 0.06
2 -0.56
20 0.63
21 0.54
22 0.3
23 0.09
24 0.08
25 0.57
26 0.12
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.12
31 -0.15
32 -0.15
33 0.18
34 -0.15
35 -0.15
4 -0.57
43 0.1
44 0.1
45 0.1
46 0.1
47 0.1
5 -0.57
55 0.37
56 0.15
57 0.15
58 0.15
59 0.37
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.66
8 -0.55
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 donor
6 2 10 11 12 13 14 rings
6 23 24 26 27 28 29 rings
6 30 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03966EEF00000001

> <PUBCHEM_MMFF94_ENERGY>
119.239

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 167 16226912080763287809
10049733 244 18409456903661839459
10190206 1 16702311117670678441
10369192 42 18408601470208710447
10483366 6 16487255434996580393
10674148 151 17846210034492734872
10952577 141 18130507440915607613
11146346 178 9511460023359710985
11578080 2 18411983533516329639
11578821 258 18123187068819037040
1200032 147 18334577897666482595
12082328 90 18263075673766856414
12120059 9 12540690427914755601
13726171 33 18408038520160382738
13974486 7 8285614474512625745
14359421 15 10807642365026597037
14664723 55 18342743991969584513
14747281 78 18199478675132445222
14765038 42 18113333102683652955
15183329 4 16056885762832993422
15188451 53 10664101160325913798
15297060 5 18410571773290883672
15320295 40 11167935840508897241
15347590 135 15719392806589892017
15455200 100 14709501389265360025
16126227 98 18335420153996604461
16992610 120 18188221939985985526
16993089 31 8285662922249432000
16994733 274 18334853940100127736
19303781 99 8934414317463201753
19304671 126 18341900641519560022
20105231 36 8069762810877931088
212700 22 9799684887997853860
21756936 100 18336258024648660479
21781055 127 18200022942410516098
23559900 14 13038609817282383714
25025965 108 8574433093231596085
32027 91 9654418554787252325
3711267 37 18410582807505900944
397830 11 8574715685758873918
3986486 107 17632574924920510400
4098825 35 18333445453105485250
44280117 145 18048316936605122806
44802255 64 17561082552815669231
44880568 143 18265900336391977836
4516262 110 18040985212365663087
4760202 70 11311764112891891546
50009960 94 13913479104054912737
5265222 85 18340767152100095814
57527295 17 18200859764557923918
5758199 1 17821445755469248338
57634706 229 18411986849863461595
5776283 40 17846493733793253648
5937810 71 18413389851747867552
59682541 35 15140683583198564060
6201320 221 15481841061278944500
6201320 82 17971205948846277972
6698420 124 18408326562379335738
6703917 75 18410572907880382459
9689198 14 18410578366049897485
9896288 288 18261115235728787603

> <PUBCHEM_SHAPE_MULTIPOLES>
677.86
29.57
4.37
1.85
41.45
0.19
-0.18
-42.75
-0.18
-7.24
-1.41
-0.86
0.03
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1449.236

> <PUBCHEM_SHAPE_VOLUME>
372.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$