50951902
  -OEChem-04262416433D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.4337    0.2196   -1.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    2.1191   -0.4499 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8319    1.1327    0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    1.1401   -1.7508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -0.3413    0.6535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -1.9060    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    1.4283    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399   -0.6104    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.6863   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.7813    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    0.2782   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.4130    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    1.6370   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -2.7686    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -1.5727    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    3.1670   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.9464    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.4072    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -1.0713   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    0.8098    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -2.1328   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -2.2564   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -2.7876   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612   -2.4821    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    0.6619    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    2.1291    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -0.0482    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -0.8985   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    3.4240   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    3.2230    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -3.7178    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -3.0004   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -2.2742   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -2.4881    2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -0.9186    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -1.0803    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    3.8856    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    2.7568   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    3.7259   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    2.3322    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -0.6944   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    1.2536    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -2.5696   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -2.7628   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -3.7120   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50951902

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.02
10 -0.14
11 0.3
13 0.34
16 0.27
17 0.31
18 -0.15
19 -0.15
2 -0.81
20 0.16
21 -0.15
22 -0.15
23 -0.15
3 -0.57
4 -0.41
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.62
7 0.41
8 0.18
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 5 acceptor
3 3 4 13 cation
3 6 14 15 hydrophobe
5 1 3 4 11 13 rings
6 12 17 19 21 22 23 rings
6 5 10 12 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
030976DE00000001

> <PUBCHEM_MMFF94_ENERGY>
51.7128

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.555

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 14880595636746335215
11370993 144 18130234748545169555
117890 22 18411427232371871923
11828532 37 17243021426187723411
12363563 72 17967821595318100433
12422481 6 18057297592903634458
12633257 1 18336838597142820235
13034934 17 18199166534136168144
13402501 40 18410293597150100299
13544653 18 18273493451106409793
13911882 115 18342460344208173322
14251757 17 18339081484277283530
14386348 63 18409448077008199347
14790565 3 17691128557859811196
15422964 175 18411702067102575645
15635459 17 18411981338845381355
17974551 9 17201084673317633433
20261772 1 18200306748894655814
20403669 9 18260829328144457611
20603629 256 17417806206417921530
221490 88 18056758724668064166
23557571 272 18261109643131948865
23559900 14 18262798437510897078
49207404 50 18272080591892153642
57307002 85 18335999575229344458
602551 16 17676487246133153954
6669772 16 17906191885939810308
7987 15 18189917433749238459
9709674 26 18340482266433178325

> <PUBCHEM_SHAPE_MULTIPOLES>
447.54
9.24
3.56
1.59
3.26
0.05
-0.3
-4.3
-2.6
-0.43
1.03
0.47
-0.31
2.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.765

> <PUBCHEM_SHAPE_VOLUME>
249.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$