6299659
  -OEChem-04262422233D

 51 54  0     0  0  0  0  0  0999 V2000
    1.4992    0.2151    0.3306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386    0.3381    2.1745 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    3.6106   -0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.9124   -1.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    0.0082   -0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    0.9125   -0.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    2.4890   -0.6313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -0.6748   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    1.1656    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.5002   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    1.8490    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -0.4285   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    1.3374   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687   -0.2576    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689   -1.0617   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    1.3841   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926   -0.6954    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928   -1.4995   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    2.6190   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546   -1.3165    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    1.2336    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.0300    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880   -0.9840   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -0.0544    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -2.1123    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183   -1.1828    2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306   -2.2117    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.9357   -2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694   -1.3647   -3.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -0.2672   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -1.7498   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    0.8385    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    1.9076    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -0.9974    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -1.0022   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    2.2600   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    2.6886    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.2093   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856   -0.5525    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4318   -1.9803   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7856   -1.6567    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    2.0426   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    0.7402    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507   -2.9185   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -1.2601    3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -3.0894    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -2.7565   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -2.3253   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -2.1282   -3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.5310   -2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.9688   -4.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6299659

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
116
30
120
152
124
81
96
22
113
119
129
20
9
153
107
160
12
118
88
31
46
74
101
115
28
121
29
15
149
10
43
111
139
132
45
148
92
51
34
82
130
161
125
70
67
110
26
57
85
27
112
18
146
155
133
90
52
59
62
49
140
134
135
21
69
106
141
126
24
98
158
144
78
65
79
127
157
50
105
8
13
147
128
56
66
11
7
103
86
39
64
76
136
6
83
44
94
145
102
99
142
37
117
150
35
77
131
48
32
123
137
71
159
47
23
93
36
89
95
104
33
109
40
38
100
138
156
97
114
16
53
14
108
73
25
17
75
91
143
72
122
154
68
63
87
61
151
80
19
60
55
42
54
3
4
1
58
5
41
84

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.24
10 0.37
11 0.37
12 0.1
13 0.64
14 0.19
15 -0.15
16 0.12
17 -0.15
18 -0.15
19 0.77
2 -0.19
20 -0.15
21 -0.18
22 0.03
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
3 -0.57
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.84
6 -0.79
7 -0.66
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
5 1 7 13 16 19 rings
6 12 14 15 17 18 20 rings
6 22 23 24 25 26 27 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0060200B00000002

> <PUBCHEM_MMFF94_ENERGY>
96.4163

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15123784085036740187
11991303 11 16881310378307888285
12047536 79 15123237559312604282
12166972 35 18341611533621177633
12236239 1 18272091651944871073
12422481 6 17917714569538485333
125118 31 12247411102716046763
12596602 18 14836400341449845631
13533116 47 18336262443864280144
13782708 43 17894345610101046483
13914758 101 18334851702754728797
14118638 360 18333454265661244444
14211702 104 18269279131007835135
14347332 77 18408602535487213117
14528608 73 11818994101728402197
15183329 4 18408886256626194387
15392192 104 17560519633064031775
15419008 42 17914047595502715981
1577012 14 18200882872130316217
1813 80 18334862684527364092
19301679 30 18343304747547716473
1979834 28 17632578236772585582
20028762 73 18412822490726019434
20397935 70 17846785109017240598
20691028 202 9727640509879308499
21315764 119 16153701003710352667
21344244 78 18131345323983008864
21682296 61 18114177532552135617
21781051 124 17240778310665534851
21792934 111 17846787270134896121
2303208 19 17095524032806218529
23522609 53 18119280352684557613
23559900 14 16298386894440448729
2748736 6 10879990246590309939
3004659 81 18343027721835358492
312425 54 17418380160135798475
3383291 50 18334006199049873899
3504750 166 18130501938761164909
3886686 26 16481095812049347541
397830 11 17203603779005391185
4340502 62 16272204198146468782
46194498 28 16515681174077217708
465052 167 18408038499117542554
5104073 3 18129665347793372121
5109719 28 13829848084333639387
513202 73 18260261941854089293
54039377 194 18115020802506051514
59682541 52 13768202758131195274
86090 222 17489040253847638790
9962374 69 18337943610164766150

> <PUBCHEM_SHAPE_MULTIPOLES>
566.7
20.91
2.64
2.14
26.71
1.57
0.27
-14.18
-6.74
-3.09
0.95
-3.23
-1.27
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1211.865

> <PUBCHEM_SHAPE_VOLUME>
317.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$