3001055
  -OEChem-03112023293D

 43 43  0     0  0  0  0  0  0999 V2000
    0.3766    2.2916   -1.0988 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.3402    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -2.2879    1.1144 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.8671    1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -2.2203   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.0472   -0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -1.0136   -1.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -1.1440    1.1515 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.4422    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.0197    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.6782    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.3087    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    1.0739    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    2.1765    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    3.1069   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    2.1674    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -2.5334   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349   -3.4392   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.0037   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -0.0649    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -1.1621   -2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -1.8713    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100   -1.4876    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.7641    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    3.3433    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    1.0787    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    3.4583   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    3.9916   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    3.2054    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    1.8161    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    2.7352    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -3.1201   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -3.1088    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -1.6273   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -4.0803    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -4.0184   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -3.2013   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.9895   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2638   -1.7480   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    0.6599    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -0.3119   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -2.0720   -3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.2413   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3001055

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
10 -0.04
11 -0.04
12 0.41
13 -0.15
14 -0.15
15 0.23
16 0.37
17 0.27
18 0.27
19 0.2
2 -0.28
20 0.05
21 0.37
26 0.15
29 0.15
3 -0.52
38 0.4
39 0.4
4 -0.52
40 0.15
5 -0.81
6 -0.87
7 -0.87
8 0.84
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
1 7 cation
1 7 donor
5 2 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002DCADF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8711

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.882

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17894919572181752082
10928967 22 18201716301416293174
11089746 13 10447657859227987064
12422481 6 18199765660857735865
12596602 18 16558463214247331144
12633257 1 16845296089740683697
13103583 49 17132115761929022888
13255334 9 18337670794227181112
13551218 46 18413111667242996075
13911882 115 18411978045138001224
14251731 5 18338237051120784484
14251757 17 18186521011923506362
15342816 4 17385997360981249872
15537594 2 18201161047960025732
1768 124 18267311013857799979
20286276 3 18337674088547069348
20554085 129 15267073510918073643
20765182 33 18200610098662363337
20775530 9 18339918217310832250
21315759 227 18113609088750415730
221490 88 18339078169332332416
23379529 103 18266181639110924314
23424784 1240 18338801109434523594
235170 7 16515673455467104716
314194 84 18341043141849174733
3737641 26 18413673508894583348
5365585 94 18260554393975599547
5486654 36 18126004867125797584
56633871 153 18341615945169651559
88748 71 18338518526107901858
9709674 26 18335979783898303000

> <PUBCHEM_SHAPE_MULTIPOLES>
398.49
13.01
4.04
1.49
5.12
0.57
-0.66
9.85
3.64
-3.36
-0.63
2.26
0.69
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.262

> <PUBCHEM_SHAPE_VOLUME>
243.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$