65056130
  -OEChem-04232419503D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.1956    0.8539    1.6109 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -1.9147    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -1.3021   -1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    0.9788   -0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    0.4413   -0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -0.3293    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -1.0965    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    0.9237   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.1849    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    1.7680   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.8127    0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8322   -1.2146   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    1.0219    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    3.0273   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -0.0817    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.1960   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -0.6720    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -0.9276   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186   -1.3904    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -1.5179   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -0.0143    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.9327    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -1.5409   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    0.6531   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    1.5236   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    0.1297    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -0.8085    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    2.6006   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.1858    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    2.2066    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    2.7428   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.7813   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    3.5338   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169   -2.5027    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -0.5767    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -1.0335   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420   -1.8552    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455   -2.0805   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  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 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65056130

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.27
11 0.45
12 0.66
13 0.2
15 0.04
16 0.23
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
3 -0.57
34 0.5
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.81
5 -0.57
6 0.06
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 12 anion
5 1 5 13 15 16 rings
6 15 16 17 18 19 20 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
03E0AD8200000002

> <PUBCHEM_MMFF94_ENERGY>
33.167

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 15554184600468060325
11046707 91 18343298137176121736
11578080 2 17987213660634430913
12236239 1 18130793390841461273
12363563 72 18333454231089723120
12553582 1 18408315575441386251
12596602 18 14908176460680140638
12633257 1 14908174291726300591
12788726 201 17972585594507831417
12892183 10 15195294096577469884
13009979 54 18059306412741205041
13533116 47 18200030797667907145
13544653 18 18334575754409248885
13551218 46 17917998252218511591
13583140 156 15697710398676927328
13675066 3 14333134065491100368
13862211 1 18408600349322518162
13955234 65 18124033695922199376
14178342 30 17416984845209078337
1420 369 18272089396359001494
14528608 73 12251902615835635498
14576447 43 18334858290917958866
14767858 380 18188789322498676236
14848178 96 8213844973826459270
15188451 53 16486681576617544343
17539 30 18116987797693826029
17780758 139 17632576002788204762
17870717 6 16660361489755321955
1813 80 18341343244125272948
18222031 100 18411131450589897664
19377110 9 17846492677906174552
193927 3 18413396435832070050
19784866 140 18040714749120226833
19784866 240 18412265064759209287
200 152 18407759231152804505
20028762 73 18131066056461427534
20112054 13 11095883769672083777
20388580 30 18260270775989822540
20645477 70 18114461278928638616
20871999 31 16008464326795964109
21033650 10 16009299916651821101
21267235 1 18411145735498429107
21637258 2 18202273723905221699
22646028 28 18342176669617369840
22950370 63 18412268341165102333
23366157 5 17127598028324203521
23402539 116 18335421223058287642
23402655 69 11386367049697134096
235170 7 16370720413772090478
23559900 14 16950281848926448668
23596394 208 17313096458371799314
2767999 5 8574712381932049598
2838139 119 12179841714841863942
2871803 45 18040992951342413752
2916195 48 10809635825996767718
312423 11 18339936973148716400
314194 84 18339645641110863019
3286 77 17846493747004845568
3472631 163 12396295959158297491
34797466 226 16009039431185235831
351380 3 18413671309412625622
3737641 26 17986399897253960342
4259306 186 18186519882452601746
46194498 28 17023746874114970213
465052 167 18341620355478468711
5104073 3 18130791174216512969
559249 180 18272369742402716075
573450 72 17489595601650169273
5924683 9 14261053420801448141
59682541 52 14057266559649079762
602551 16 16271643493975568711
76465 3 18409444752898593640
7970288 3 18410289194666697314

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
12.15
2.24
1.28
2.87
1.09
0.03
-9.75
-0.65
1.28
-0.36
-0.94
-0.14
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.415

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$