47205103
  -OEChem-04252410223D

 32 34  0     0  0  0  0  0  0999 V2000
   -2.6052    2.1689   -0.0697 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    0.7574    0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.4758    0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -1.1393   -0.8923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.2636   -0.6682 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618   -0.1120   -0.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    0.8409   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -0.1227   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -1.6537   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    0.5317   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.5869   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.5870    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    0.4926   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    1.8767   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.0313    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    0.1029    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -1.3437    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    0.9679    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -1.3625    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737   -0.0604    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -0.9912   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    0.5799   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -2.4525   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -2.0949    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -1.1725   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    2.6774   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.0030    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -0.3905   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -2.1902   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081    1.6857    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -2.2180    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1618    0.4231    1.2216 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 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47205103

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.05
11 0.57
12 -0.33
13 0.38
14 -0.11
15 0.14
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.28
20 -0.01
25 0.37
26 0.15
27 0.15
28 0.27
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.73
5 -0.57
6 0.3
7 -0.71
8 0.24
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 5 10 13 14 rings
5 2 15 17 19 20 rings
5 6 7 12 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02D04AEF00000001

> <PUBCHEM_MMFF94_ENERGY>
11.8994

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341323475139570840
10354089 29 17918273160511401530
10447042 23 14779545686721402450
10613725 11 9727637202358721744
106641 1 17988644138357220739
10803635 8 14923941267542567363
11724838 91 18040715918163675548
11796584 16 8646763400881527572
11858739 19 11818990769282030616
12236239 1 17167579371427114099
12516196 113 18408324393473169553
12555020 224 11314309429684063697
12596602 18 17967246477638095816
12670543 26 8286204950414268735
12730499 353 18131354099154698734
13533116 47 16298379142145585112
13668630 136 14057000507651658104
14251732 16 18412826910315224330
14251752 14 10592049050597258572
14251764 18 18059859472302347459
14341114 176 18273498957222509960
14848160 23 14273454777843377216
14933364 13 17917715699420702290
15052358 14 9367352565269705176
15119646 104 15213290890337986793
15183329 4 9439411232822324302
15188451 53 15213287617989586360
15475509 8 12966862259742265322
15531645 54 10087641502890854826
15880784 105 18114461141805949922
15927050 60 17619636121493892812
16760501 71 18201152277922001232
17349148 13 16226053253778896262
1768 85 17702368736407823576
17834072 8 9799691506435837756
17857418 61 16443065001866696339
18222031 100 15791737360989476102
18785283 64 18197490925660746792
190975 80 18261961859538892571
19377110 9 18186810161959294808
19489759 90 12251897088281219639
200 152 15647053746438650271
20281389 69 13686297959124091827
20567600 70 17968383462939970859
21315763 178 17530679888551129475
21521239 73 12252186303021262441
22061861 79 12323960184082602474
22079108 93 18411132554813412370
22224240 67 17918273169202017807
23198884 109 9511460022567795931
23253445 4 18272934920863863471
23402539 116 13406788896419120615
23559900 14 10737298956348406270
2838139 119 11600008730617190147
29717793 49 11458423523054734522
3009799 131 12973884827492132142
32948 21 10375865290773802494
4325135 7 18333452049594275622
44062 13 8069728702954640545
5104073 3 18268424629756658418
542803 24 15697996331882373542
559249 180 9583515412976752052
56616090 163 10519985972150130309
56616090 284 12901551247809668669
59682541 35 18262518208037753360
59682541 52 11458691846672546555
59755656 215 9655586205221976464
59755656 520 13614518550529447781
67856867 119 18041287676425608581
8988823 20 14996286938011325054
960060 61 11167934806249538064

> <PUBCHEM_SHAPE_MULTIPOLES>
383.78
16.9
1.66
1.14
4.96
0.47
0.04
-1.91
6.31
-0.91
-0.07
0.72
0.05
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.407

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$