104848
  -OEChem-09042105263D

 44 46  0     1  0  0  0  0  0999 V2000
    4.2974   -1.6199   -0.3313 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.6124    1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    1.4265    2.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -0.9301    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    0.3339   -1.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -1.3276    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -2.8402    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -2.2113   -1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.6694   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -3.1794    1.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.3281   -0.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    2.5500   -0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    0.5651   -1.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    2.9544    0.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -0.3630   -2.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    4.7356   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   -3.1140   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.2081    0.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1574    1.4833    0.9054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3072    0.5451    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.0998    0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5014   -0.3925   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.7027    0.2503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8479    0.1591   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    3.4403    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.6811    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -2.5912    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    1.3241    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.9482   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -0.1625   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.4670   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    1.2573    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.7605   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.5796    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -1.2883    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -1.2404    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0228    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.3941   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    5.4520   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    5.0228   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -0.6143   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -2.5996    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -2.5874   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -4.0428    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 42  1  0  0  0  0
 10 27  2  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 33  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  2  0  0  0  0
 15 38  1  0  0  0  0
 16 25  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 27  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 26  1  0  0  0  0
 23 32  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104848

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.67
10 -0.57
11 -0.79
12 -0.82
13 -0.44
14 -0.7
15 -0.85
16 -0.85
17 -0.8
18 0.74
19 0.25
2 -0.68
20 0.56
21 0.28
22 0.37
23 0.37
24 0.55
25 0.55
26 0.28
27 0.78
3 -0.68
33 0.4
36 0.4
37 0.4
38 0.4
39 0.4
4 -0.46
40 0.4
41 0.4
42 0.5
43 0.37
44 0.37
5 -0.38
6 -0.43
7 -0.68
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 12 donor
1 15 donor
1 16 donor
1 17 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
4 11 13 15 24 cation
4 12 14 16 25 cation
5 11 18 20 21 22 rings
5 12 14 18 19 25 rings
6 11 13 18 19 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001999000000010

> <PUBCHEM_MMFF94_ENERGY>
75.5105

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.971

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17692539909555201821
11578080 2 17605539145659761957
12107183 9 18269858509606472019
12403814 3 17987794095214356668
12633257 1 17702127853298642851
12788726 201 17979336587201242737
12969540 37 17974292328274169210
13103583 49 17988381320259891835
13583140 156 17984692330352897186
14787075 74 17970071252038303432
14863182 85 16818567198282087827
14955137 171 17910108350046175992
15163728 17 9007065677027000810
15422964 175 18340197613286163993
16945 1 18051430469317900540
20600515 1 18127716871360625401
21452121 199 18337399334755398184
229495 10 17908692175364814149
23419403 2 17175419057069373297
23559900 14 18337385067322427291
25222932 49 16831511753340783391
266924 78 17549235474156294437
394222 165 16246528630068646309
6669772 16 17476090489078911652
81228 2 18125981816026199345

> <PUBCHEM_SHAPE_MULTIPOLES>
471.81
7.78
4.21
1.82
4.59
2.53
-0.71
-10.74
0.19
-2.22
0.91
-0.36
-0.28
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
997.064

> <PUBCHEM_SHAPE_VOLUME>
267

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$