61044436
  -OEChem-04232418173D

 35 37  0     1  0  0  0  0  0999 V2000
    1.8019   -1.7067   -0.7475 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    2.5730   -1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    2.3449    1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.2967    0.1591 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5421   -0.0419    1.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.5160   -0.4874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8652    0.0750    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -0.4545   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -1.8836   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -2.2464    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -1.6866    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    1.8917   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -1.0639    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -0.5260   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    0.2783    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.3260   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    1.3190    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.7108   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    1.5238    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    0.5523   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.7772    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.1483    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -0.1867   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -0.3891    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -2.5800   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -1.9940   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -3.2576    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -2.2771    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -2.7768    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.4323    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    3.4772   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411   -0.9568   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    1.9602    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754    0.8827   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    2.3253    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  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 15  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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61044436

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.27
11 0.45
12 0.66
13 0.2
14 0.04
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
31 0.5
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.81
5 -0.57
6 0.06
7 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 14 15 rings
6 14 15 16 17 18 19 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03A376D400000001

> <PUBCHEM_MMFF94_ENERGY>
28.5192

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335977576005752349
10646746 165 18410292532150756382
10670039 82 18113623378544245420
11046707 91 11240001143912569538
12173636 292 18408597055135330279
12363563 72 11023812998727258565
12390115 104 18270127812408410353
12403259 415 18059016202417848464
12596602 18 16298669502834838648
12670546 177 17631733888719484502
12916748 109 18261678167952881578
13464514 151 18339086990878803378
13675066 3 11891326578247868198
14123260 362 17894916238822918823
1420 369 10375573919929035765
14251751 93 17989485255492615862
14251757 17 18130786784833886592
14251764 38 18263365965820990828
14251764 75 18122346766455921097
14739800 52 18044920515111583176
15183329 4 17968099712311211662
15961568 22 17974843183995713684
18186145 218 18131642200780462098
200 152 16128388085944680066
20281475 54 10087638212909210458
20300324 65 18411135887476068479
20645477 56 18411144619297360707
20645477 70 17346611772374358446
20871999 31 18342178885894334699
21713013 43 17131826625020819743
21864079 5 18114460046446993961
221357 26 18060137673717536425
22182937 141 18411427197996361673
22393880 68 18201725046265535374
22646028 28 11312052153876291986
23402539 116 18190734422244050198
23402655 69 18201723925104523080
235170 7 17632585967270496372
23557571 272 18341901830391641783
23559900 14 18057602067172056866
23596394 208 17988931067705085742
316301 35 9799148326882343460
3268164 11 18338790217054381319
341906 21 18261100916027273032
3472631 163 18335137557996779757
4028521 119 18412263925970500480
441001 317 18336264634576552088
46194498 28 17916310609491639812
469060 322 17750817582745982211
474 4 17531250573286904894
5048184 11 18262798454522214381
5281201 14 18130516313795197620
633830 44 17458350728015564394
7808743 9 18261110755380928413
7970288 3 10663230355559814965
9981440 41 18260542350787562459

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
10.8
2.52
1.16
3.97
0.75
-0.03
4.69
-2.82
-2.93
-0.05
0.41
0.08
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.452

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$