75582118
  -OEChem-04242402493D

 64 67  0     1  0  0  0  0  0999 V2000
    5.0464    4.9939   -1.6917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -1.5015    1.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -0.1316    1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    2.4198    1.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -0.6525   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -5.2969   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    0.4260    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    0.4586    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.5558    0.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    1.0505    1.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382    1.5425   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    0.8750   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    0.8280    0.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9385   -0.5121   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    1.6889   -3.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -0.2987    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.7132    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -0.6771    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    1.2689    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.6836    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    1.3619    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.8629    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    1.7123    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.8618    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.1539    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -1.8144   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -3.0653    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    2.5776   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.0701    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -2.9683   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    2.8838   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -4.2193    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -4.1707   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    3.5913   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    3.7441   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -0.3792   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -6.4917   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200    1.7274   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    2.5358   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    0.7462   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    1.5511    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073   -0.4695   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -0.9398   -2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -1.2153   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7986    1.8288   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452    2.6790   -3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122    1.1928   -4.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -0.5068    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    2.3481    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.9505    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -3.1198    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    2.4812   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -0.5501    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -2.1947    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -2.9319   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    3.0125    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -5.1188    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    4.2465   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.5803   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.3085   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -1.1542   -3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -6.4005    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -7.2869   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -6.7967   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 16  1  0  0  0  0
  2 54  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5 26  1  0  0  0  0
  5 36  1  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 48  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 24  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 25 50  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  2  0  0  0  0
 27 51  1  0  0  0  0
 28 34  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 33  2  0  0  0  0
 30 55  1  0  0  0  0
 31 35  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75582118

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.62
13 0.36
16 0.66
17 0.14
18 0.13
19 0.72
2 -0.65
20 -0.02
21 -0.3
22 0.05
24 0.31
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 0.16
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 0.18
36 0.28
37 0.28
4 -0.57
48 0.37
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.36
7 -0.73
8 0.33
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 12 14 15 hydrophobe
3 2 3 16 anion
3 8 9 18 cation
5 8 9 17 18 21 rings
6 10 20 23 24 25 29 rings
6 22 26 27 30 32 33 rings
6 23 24 28 31 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04814AA600000001

> <PUBCHEM_MMFF94_ENERGY>
130.2932

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.141

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18191032407349490141
10974685 15 17385737897923025651
11135609 149 17978493257197471942
11135926 11 18343577456638308643
11991303 11 18047478008720673452
12788726 201 17692807503635929118
133893 2 17913516582925704576
13911987 19 18267308810423532385
14118638 360 17918277533442659321
15537594 2 17561367301396066193
15705408 1 18196099833118759550
15799311 1 16128662938271588109
19315958 150 18337122224684013235
19319366 153 18272929453228272351
20505436 4 17898010385731486936
20775438 99 17542189421298964717
21033648 144 17969221303685763937
21033648 29 15430583052466882457
22121540 332 17313092060911319292
22149856 69 18200894941230628995
22956985 138 18196093231875967874
23559900 14 18264494971136362003
24941158 1 18262228915835501045
32027 91 18122342372777873219
4017518 198 18272650165498028894
504843 32 18048316931818759012
6058803 2 17986963955540806049
6898599 12 17689165925541509116

> <PUBCHEM_SHAPE_MULTIPOLES>
714.04
14.13
6.86
2.32
28.01
9.65
-1.13
-10.88
-1.3
-13.64
-3.59
1.43
-0.72
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1544.237

> <PUBCHEM_SHAPE_VOLUME>
393

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$