44545852
  -OEChem-04262420513D

 57 61  0     1  0  0  0  0  0999 V2000
    0.3716    1.5222    3.0140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096   -0.7599   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -2.0376   -0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830    0.1365   -2.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    0.6155   -0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336    3.6820   -0.5148 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.7544    1.8462   -0.8613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    2.2278    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    0.7906    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    3.0352    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    1.7463   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    2.7442   -1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -0.5706   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    4.6826   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -1.6943   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -1.8153   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -2.6389    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.8809    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -3.0070    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -3.8256    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -3.7044    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    0.7022    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -0.2001   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    1.9304    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -2.3287   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -1.5222   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -3.9139    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    0.5628   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -3.4734    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.5509    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    3.0400    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    1.6626    1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324    2.8949    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    2.1861    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    2.7515    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    0.3305    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    0.2249    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    2.4177    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    3.8203    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944    2.2105   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    1.3701   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    3.3292   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    2.2143   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    5.4409   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    4.2315   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    5.2170   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.0634   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138   -2.5537    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -4.6666    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -4.4395    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -2.0343   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -4.7875    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    2.6243   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -3.9392    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277   -0.3879    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    3.9883    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    3.7521    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 28  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44545852

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 0.27
11 0.3
12 0.27
13 0.54
14 0.27
15 0.09
16 -0.15
17 -0.15
18 0.05
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.03
23 -0.01
24 0.12
25 0.09
26 -0.11
27 -0.15
28 0.62
29 -0.15
3 -0.28
30 -0.15
31 -0.15
32 0.18
33 -0.15
4 -0.57
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.37
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.81
7 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 donor
5 3 19 25 27 29 rings
5 7 22 23 24 28 rings
6 15 16 17 18 20 21 rings
6 22 24 30 31 32 33 rings
7 5 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
02A7B73C00000001

> <PUBCHEM_MMFF94_ENERGY>
97.9671

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.837

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18121477104065271602
10670039 82 18336553819241151118
10974685 15 18411693288580202448
1100329 8 18123478176742046434
11059048 146 18410016498459890036
13402501 40 17838057357261809266
13590594 115 16031830795913065203
13947920 24 18050289459979945824
14114206 34 17416687934046683729
14279260 333 17986689073644882526
14347329 18 18115594884702824590
14931854 50 18272091543658053149
15001296 14 17825674614450040965
15322687 12 18122055408489683473
15721738 15 17830702419421402309
16067689 391 17629226843948662838
16992787 43 18408880755753971863
17627616 140 18265336101594352122
17921350 177 17917141689873903124
19311894 1 17552358774659281975
20398071 114 18410288086595854501
20764821 26 18267019655453815969
21033648 144 17699012005044467534
22113638 7 17475788754376461675
221357 26 17986965222149956254
23536364 44 18129123189855940238
238918 7 17484498381433890200
354706 35 18266720433730618661
463206 1 18127698128028218624
469060 322 18119267287672774139
46939830 39 16815479237134561374
50150288 127 16843636870738385649
508706 21 18412261770060396212
5252454 2 18339089189632968553
6371009 1 17974828606918188039

> <PUBCHEM_SHAPE_MULTIPOLES>
648.44
9.98
6.5
1.96
3.6
0.63
-0.45
-3.66
4.83
-3.27
-0.96
0.35
-1.31
1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1417.569

> <PUBCHEM_SHAPE_VOLUME>
353.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$