106862
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -0.7444   -0.5549    0.5521 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -0.2119    0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    2.0357   -1.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -1.4360   -1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.5773    0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.1059   -0.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6954    0.5393    0.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2218    0.7608   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    1.2248   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.9807    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -1.2158   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.5356    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -2.2588    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.6937    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    0.0757   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    0.0463   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716   -0.6936   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331   -1.0504    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    0.0580   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.5986   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.5274    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    1.1497   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    1.9553    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.0885    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    2.2882    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    1.0294    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.1699   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    1.4545    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.8385    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -2.6712    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -3.0716    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    0.4918   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -0.9366   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -1.6104    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
  7  1  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106862

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
11 0.45
13 0.06
14 0.41
15 -0.04
16 -0.15
17 -0.15
18 -0.01
2 -0.56
3 -0.57
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.28
6 0.34
7 0.57
8 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 6 7 8 9 rings
5 5 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001A16E00000066

>  <PUBCHEM_MMFF94_ENERGY>
37.6155

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13623529073956785839
11543360 7 14562539491656921123
11796584 16 18272368642448327623
122479 349 9150589306651305908
12596602 18 15267053757277205163
12616999 72 17530973475283029310
12633257 1 16558745741607008669
12644460 14 16701732856401361680
12670546 177 16877953749263669655
12824470 246 18269274556429035632
12892183 10 15339114602647217026
13134695 92 18201431506414563889
13544653 18 18272652333279840929
13583140 156 15912188803391881314
13705890 14 18261112971673334108
14178342 30 15840449002843085931
1420 369 18059859445831268079
14252887 29 18335699459751171120
15342816 4 18338520742353497510
15788980 27 17917993858761840255
15848700 24 18113617872200940764
16945 1 17022912211682703992
17041 50 17676482869862010269
1798214 20 18334856099872747207
18186145 218 15791745082686500752
193927 3 18272100352678389222
19862831 5 16732982020582064385
20369508 70 18130781282774804955
20388580 30 18187088359849617813
204376 136 10015576212345547877
20645477 70 18342460339607634198
20671657 53 18260833682866924629
20775530 9 17692823588062288118
20871999 31 17749677289675885812
221357 26 17822004312093216821
22224240 67 18269824471895438848
22620623 9 18045505218208981053
22646028 1 17418092126928396119
22854114 59 11527948950134628215
23402655 69 16515399668777207461
23557571 272 18187633691989940108
23559900 14 18261955253647186480
23596394 208 17749378235804616995
2838139 119 12757730758831127294
29717793 49 18335697265602885143
3060560 45 17385997394876426747
3286 77 18060133258781403977
34797466 226 15719688605809756695
394222 165 15624235736066916170
4340502 62 17916858132112333890
4463277 69 18342177709289905014
465052 167 16702307862354233132
474 4 9079105674546759974
4990 188 17385441033634686019
5281201 14 18040154028650548997
54040823 5 17489308637330714520
573450 72 16917071049392560195
633830 44 14345794924710346891
960060 61 17821732714745078550
9999458 23 10303818700495159696

>  <PUBCHEM_SHAPE_MULTIPOLES>
350.8
10.31
1.74
1.38
10.33
0.26
0.01
4.95
-1.41
-1.74
0.08
-0.28
-0.24
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
727.145

>  <PUBCHEM_SHAPE_VOLUME>
205

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
