445141
  -OEChem-04252411093D

 49 48  0     1  0  0  0  0  0999 V2000
   -1.2434   -2.9429   -0.3646 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.9628    0.7538   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -1.8406   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.0785    0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -2.1204   -0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -3.2755   -1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -4.1491    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    2.0365    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -1.5369   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.2913    1.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064    1.6634    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    0.4823   -1.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -0.2378    0.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1670   -1.2415    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.9083    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    2.7888   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.8459    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    4.0273   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -0.9620   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.3833   -0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0146    4.9829   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -0.3758   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    0.7869   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    0.4654    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055    0.3535   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    0.2303    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -0.7394    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -2.0251    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -1.3673   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -1.6764    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    3.0873   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    2.2472   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    4.5492    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    3.7303    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -0.2312   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -1.2626   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -1.1734   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    5.3258   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    4.5008   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    5.8614   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.5172   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    1.2500    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -0.0582   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6968    0.8185   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -3.8928   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192   -0.3765    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909   -0.1095   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    1.2155   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.2395    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  6 45  1  0  0  0  0
  8 17  2  0  0  0  0
  9 22  2  0  0  0  0
 10 24  1  0  0  0  0
 10 49  1  0  0  0  0
 11 24  2  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445141

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
50
139
171
186
119
100
106
101
196
155
79
34
48
64
137
108
191
157
141
68
90
134
36
94
111
2
159
65
73
153
75
185
35
37
174
14
183
24
4
98
161
143
43
102
22
117
7
113
25
182
132
123
169
44
146
57
176
27
33
89
168
165
172
63
78
115
86
71
82
189
66
54
178
46
179
62
120
93
122
121
45
110
51
16
188
17
164
59
144
32
193
140
126
147
127
13
197
84
70
166
187
96
67
198
135
58
29
152
167
6
18
38
21
42
9
148
175
56
20
200
114
47
39
60
128
105
11
116
103
130
19
131
150
87
77
55
125
88
81
5
83
31
69
129
49
30
124
149
142
190
26
156
138
184
76
195
23
15
118
112
180
72
154
107
99
181
194
80
85
41
158
91
53
109
3
12
199
92
133
8
163
52
95
97
192
160
177
162
151
104
61
40
173
28
10
145
170
136

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.51
10 -0.65
11 -0.57
12 -0.99
13 0.28
14 0.28
15 0.28
16 0.06
17 0.66
19 0.28
2 -0.43
20 0.33
22 0.66
23 0.06
24 0.66
3 -0.55
4 -0.43
43 0.36
44 0.36
45 0.5
49 0.5
5 -0.55
6 -0.77
7 -0.7
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 12 cation
1 12 donor
1 21 hydrophobe
1 25 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 24 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006CAD500000001

> <PUBCHEM_MMFF94_ENERGY>
4.6159

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.892

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18053397500357947859
10940486 97 18126566962443965934
11014199 57 18051127300397898899
12788726 201 18261104154685945504
14251757 5 18409445916708331726
14790565 3 18339367366053989288
14840074 17 18337119972808035201
15575132 122 18261957319257573548
19958102 18 18270687455184305470
20600515 1 18271260403183197252
21285901 2 18131634443937715614
23402539 116 18343584031990619626
484989 97 18122332739577899455
59755656 520 16805605893658729402
7226269 152 18260267460533110248

> <PUBCHEM_SHAPE_MULTIPOLES>
454.66
11.43
5.1
1.32
18.8
3.88
-0.02
-0.66
-1.35
-3.84
-2.02
-1.23
0.04
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.612

> <PUBCHEM_SHAPE_VOLUME>
278.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$