143926521
  -OEChem-06302402223D

 56 57  0     1  0  0  0  0  0999 V2000
   -2.6835    4.6832   -1.8342 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -2.0112    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -2.9255   -0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -2.2706   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    0.2321   -0.3147 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8269   -0.2700   -0.7060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    0.3263   -0.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8205    1.8290   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    2.4987    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    1.3569    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.4734   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.0384    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875   -1.0755   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -1.0676    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.7432    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234   -1.2352    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014    0.5233    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    0.8482    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -1.6849    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    2.2017    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -1.3601    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -0.0936    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    3.2468    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    3.4517   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   -3.0910   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894   -1.8576    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    0.0140    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.1496    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1200   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    3.0782   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    3.1836    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    1.6120    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980    1.1673    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -1.5442   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -0.1696   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -1.8570   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.2475    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    0.4853   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -0.9744   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741   -1.2574    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   -1.3439    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    1.2545    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    2.5703    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    2.1287    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    0.2170    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    4.1937    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    2.9243   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    2.5321   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    3.7924    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -4.1244   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -2.4239   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -2.9026   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -1.0299   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060   -1.6333    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -2.7045   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    4.6362   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 56  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
143926521

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.41
10 0.27
11 0.3
12 0.41
13 -0.29
14 0.54
15 0.09
16 -0.3
17 -0.15
18 -0.14
19 0.08
2 -0.57
20 0.14
21 0.08
22 -0.15
24 0.23
25 0.28
26 0.28
3 -0.36
38 0.37
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
45 0.15
5 -0.81
56 0.18
6 -0.73
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
5 5 7 8 9 10 rings
6 15 17 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
089424F900000002

> <PUBCHEM_MMFF94_ENERGY>
73.6874

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18410007715425700272
11595378 159 18262222417476245816
12107183 9 18195247716044780698
12166972 35 17749954487202676053
12236239 1 18336546126617723959
12403260 363 18410016567353498280
13533116 47 18338516460555959482
14251764 18 18409451414852000458
14466204 15 18336828572805195800
15021287 119 17530690883947099028
15183329 4 18409454678905793698
15961568 22 18193000545895422612
17844677 252 18341058488357537002
17899979 129 17253698383862179301
21279426 13 18122067495023338446
21315763 129 18412829084048769370
21315764 268 18342735256406849312
23402539 116 18201156658999516263
23559900 14 17701833085408849550
25019877 29 17417263129848099863
4073 2 18044658840055049394
4214541 1 18341899584450741720
5104073 3 18272097153381253170
559249 180 18412545375684063098
6327066 14 18046907083203692917

> <PUBCHEM_SHAPE_MULTIPOLES>
511.35
14.87
4.69
1.19
24.58
4.35
-0.35
-3.01
2.32
-6.9
-2.22
-0.92
0.38
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1034.113

> <PUBCHEM_SHAPE_VOLUME>
302.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
