14190
  -OEChem-04232413073D

 44 45  0     0  0  0  0  0  0999 V2000
   -0.9782    1.9863    0.3093 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    1.9766   -0.2856 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -1.4466    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -1.4516   -1.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -2.4421    0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -2.4461   -0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    1.1720   -1.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.1729    1.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    0.5286   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    0.5254    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -0.4012    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -0.4045   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.7255   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.7241    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -0.5453    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -0.5485   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475    0.2578   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    0.2568    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.2444    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.2500   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744    1.2839   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    1.2845    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3292    0.1433   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3273    0.1425    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.2163   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    1.0545   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.2199    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    1.0555    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -0.7397    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.5151    2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.7521   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -1.5108   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    2.0276   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    2.0290    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6364    0.3820    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412    0.8459   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697   -0.8633   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6178    0.3705   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    0.8443    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   -0.8680    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795   -1.4299    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591   -2.1705   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -2.9698    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -2.7886   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4 16  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  1  0  0  0  0
  6 44  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  2  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14190

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
137
52
42
168
71
118
114
99
57
70
135
4
123
31
80
108
104
67
5
162
89
2
83
164
58
187
68
183
171
74
90
47
138
109
41
184
179
127
17
81
95
152
142
139
87
46
96
48
13
163
170
20
45
61
149
158
133
167
119
144
25
190
21
132
107
73
53
7
157
101
12
131
140
24
180
92
124
148
3
14
9
145
150
175
34
19
120
56
62
153
49
169
141
117
116
32
55
30
84
88
174
85
78
63
100
165
44
147
97
185
125
60
65
43
79
186
181
105
113
54
110
121
115
102
91
126
66
39
160
75
122
98
129
166
16
182
82
188
128
10
76
72
106
134
28
178
77
40
15
22
146
155
51
130
6
69
29
177
156
35
151
154
143
38
103
27
23
159
172
33
11
189
112
18
37
8
64
86
93
173
94
26
136
36
176
161
59
50
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.23
10 -0.14
11 -0.14
12 -0.14
13 0.37
14 0.37
15 0.08
16 0.08
17 0.17
18 0.17
19 0.42
2 -0.23
20 0.42
21 0.16
22 0.16
23 0.14
24 0.14
3 -0.53
33 0.15
34 0.15
4 -0.53
41 0.45
42 0.45
43 0.4
44 0.4
5 -0.68
6 -0.68
7 -0.62
8 -0.62
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 donor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
4 1 2 13 14 hydrophobe
6 7 9 11 15 17 21 rings
6 8 10 12 16 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000376E00000001

> <PUBCHEM_MMFF94_ENERGY>
58.2897

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337382829887377728
11112241 14 17559375058565462249
11524674 6 18272085024457198103
12166972 35 13901900141958048723
12236239 1 15698282209158318986
12516196 113 18131066043349223576
12788726 201 18268420257422559057
12838862 33 18338781373415817216
13402501 40 18410575088963567811
13533116 47 17489868223950235515
13685833 64 18413952789153607081
13914758 101 16917073222857210169
14251751 18 18113903792473986445
14386348 63 18410576188469699977
14617045 38 18333731303825201867
14840074 17 17632574954964131149
15183329 4 18334010571162342569
15537594 2 17917987274302662934
18608769 82 18260552260020691395
21033650 10 16590001399636248372
21521721 280 17988639740447938080
21623969 137 18272934924911008414
2215653 11 18410849954650177037
22224240 67 18059847403191103112
23559900 14 18337386145064488689
239999 70 18409164424921120968
2871803 45 18342174423966762880
3004659 81 17822012029490499764
3383291 50 18260832644239363043
345986 75 17131265732140410115
4325135 7 18113903810055224204
437815 12 18412262857162382537
508706 21 18335416932650443355
5104073 3 17987795186526180832
59755656 215 18409729539158231746

> <PUBCHEM_SHAPE_MULTIPOLES>
468.17
19.25
2
1.21
0.05
0.47
0
1.55
-0.1
-0.01
0.01
0.01
0.07
2.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.395

> <PUBCHEM_SHAPE_VOLUME>
276.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$