15989137
  -OEChem-04192409293D

 61 64  0     0  0  0  0  0  0999 V2000
   -0.0446   -5.6776   -1.1851 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    0.1945    2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    3.5924   -0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318   -2.6910   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    2.1656   -1.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -0.1491    0.9575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    1.8998    1.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.3189    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.3346   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    1.6132   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    2.7128    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.6161    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.4912    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    2.4635   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    2.4897    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -0.4402   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -2.5362    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    2.1095   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    0.0521   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.4959    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    3.2757   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    1.3270   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    2.0743   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -3.7275    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -2.3168    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.2883    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    3.0680   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    1.0681   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    1.8583   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678   -0.3295   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -4.6991   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -3.2884    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -4.4796   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268   -1.4294    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063   -3.7627    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    3.7747    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    2.4930    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.5208    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -1.7119    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314   -1.4484   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    3.1039   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3472   -0.5649   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    0.8759    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    4.0601   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    1.7110   -3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401   -3.9117    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -1.4156    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    0.4842    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    3.6954   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    1.2066    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662    1.8167   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -0.4591   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -0.4481   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -5.6226   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -3.1047   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    1.1363    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706   -1.3481    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -1.3513    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -3.7196    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -3.7349    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876   -4.7036   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 29  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 26  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 29  1  0  0  0  0
 24 31  1  0  0  0  0
 24 46  1  0  0  0  0
 25 32  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 30 34  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15989137

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
32
180
175
50
88
122
107
110
60
29
74
63
159
95
103
92
167
82
177
56
47
145
101
156
100
84
87
162
111
173
132
139
104
43
143
138
154
131
134
77
158
174
94
179
69
68
98
135
121
54
76
125
153
124
157
112
109
71
52
41
86
72
164
149
33
146
168
90
160
70
120
51
45
165
93
116
119
48
170
123
38
147
114
130
64
42
57
79
129
61
148
181
83
152
28
73
58
172
141
81
85
169
102
155
151
20
78
128
133
136
163
144
182
37
53
108
127
142
66
97
161
11
178
34
31
118
59
166
140
26
80
106
105
91
176
13
96
23
150
117
25
115
99
75
126
46
40
44
171
113
30
5
8
89
35
14
9
55
24
22
27
17
3
15
67
10
39
19
137
7
62
4
36
6
16
18
49
2
21
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.18
10 0.09
11 0.44
12 0.69
13 0.44
14 0.54
15 -0.14
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.3
29 0.54
3 -0.57
31 -0.15
32 -0.15
33 0.18
34 0.28
35 0.28
4 -0.56
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
54 0.15
55 0.15
56 0.37
6 -0.48
7 -0.42
8 -0.73
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
6 15 20 21 23 26 27 rings
6 17 24 25 31 32 33 rings
6 6 7 9 10 12 14 rings
6 9 10 16 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00F3F99100000001

> <PUBCHEM_MMFF94_ENERGY>
92.9318

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10391435 84 18341045333369114320
10928967 22 17691996038194980610
11204353 107 17983012547348313348
12977781 61 17769917297431491928
13165053 137 18198345052668850862
13690498 29 17972602361927636329
14910302 57 17907855455358149601
15064981 113 18116411683950291020
15439362 3 17616532857320347605
15448158 6 17981327008401659747
18603816 31 17560803285768217567
19301676 85 18336827464435426354
19958102 18 18409727348783030628
20775438 99 17408485861308853757
20775530 9 17478907428819473847
21344244 181 18053644053408963175
22393880 68 17895750819889196344
23379529 103 18123754411278244673
23559900 14 18338509867185905968
26353 1 16744502983097262485
32027 91 18342455972000518848
354706 109 18125137365826579240
373842 8 18341052922270572678
4394409 98 18263641766960975518
44062 13 18191302878271373689
484985 159 18199485405551400321
5085150 59 18339065009177906922
513202 73 17971761227254242139
59444896 2 17344360943661177937
6608658 132 16466717357218560119

> <PUBCHEM_SHAPE_MULTIPOLES>
683.73
14.86
7.1
1.79
26.72
10.34
-0.01
2.4
7.17
-0.07
1.16
-1.87
-0.84
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1465.578

> <PUBCHEM_SHAPE_VOLUME>
377

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$