70789831
  -OEChem-05092405193D

 55 57  0     0  0  0  0  0  0999 V2000
    5.2826    1.5886   -1.0063 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -3.5792    0.0795 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    1.0484   -2.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    3.0007   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.5272   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    1.2112    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -1.7971    0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -1.0327   -0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   -0.1430    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    1.5484    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8907   -0.3621    2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    0.2904    2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    0.6481   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -0.6635   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    1.2082   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7738    0.2926    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    0.4596    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5579    1.5976    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -1.4150   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.4568    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -0.8549   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569   -0.8374    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0631    1.3557    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.6279   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -0.6084    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8474    2.6528    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -1.9652   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -2.9999   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   -0.1676    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960   -0.9168    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    1.8841    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    2.3656    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824    0.1552    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9700   -1.4204    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -0.3661    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.5117    3.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.1189   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    2.2318    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594   -0.1325    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1456   -0.4370   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858    0.9398   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865    1.1579    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3385    2.0477   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305    2.3105    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -2.4266   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    0.9147    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272   -1.3322    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882   -1.5192   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3945    0.6626   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2869    0.8872    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6698    3.1326   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9203    2.4565    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5630    3.3557    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -2.6656    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -3.6885   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  7 54  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  2  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789831

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
153
176
76
78
163
173
7
81
64
102
155
31
141
80
86
166
114
136
137
69
119
161
87
108
169
48
68
130
131
122
147
82
171
113
98
117
54
168
118
32
51
125
3
146
106
158
2
99
63
111
91
116
148
143
55
10
71
101
112
24
9
174
138
126
74
97
167
140
90
23
157
139
65
66
62
53
152
144
44
175
150
61
133
70
107
88
151
19
159
79
58
162
72
60
149
121
100
16
160
156
96
103
89
145
29
120
134
172
94
49
15
18
46
105
57
84
28
115
95
34
110
104
75
14
77
22
56
124
4
170
5
129
73
83
93
128
12
52
42
142
39
45
85
165
33
164
154
20
135
132
123
30
50
8
92
59
27
25
26
127
43
47
17
67
11
21
40
41
36
35
13
38
109
37
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
10 0.36
13 -0.01
14 -0.15
15 -0.15
19 -0.15
2 -0.08
20 -0.15
21 0.05
22 0.06
24 0.17
25 0.57
27 0.44
28 -0.11
3 -0.65
37 0.15
38 0.15
4 -0.65
45 0.15
46 0.15
5 -0.57
54 0.37
55 0.15
6 -0.85
7 -0.49
8 -0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 16 17 18 22 23 hydrophobe
5 2 8 24 27 28 rings
5 6 9 10 11 12 rings
6 13 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
5

> <PUBCHEM_CONFORMER_ID>
04382AC700000001

> <PUBCHEM_MMFF94_ENERGY>
37.869

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894354401735350301
10411042 1 17688876332486271919
10533779 47 16009028329312091017
10554248 39 18187916335714766414
10981352 41 12035452752818282729
11638347 137 15791732984407011665
12107183 9 18261100890716580714
12522641 68 18202004335589767631
12778500 126 17967526892274654072
12838862 33 18340756080069304865
13248334 5 18122066399786786863
13782708 43 11891599265368154370
14216079 64 8935000357107415261
14344974 52 17846773015518177101
15238133 3 18339640152886424778
15301273 46 13407063804443758019
1577012 14 18187365488303457638
1818759 1 7997965791925089153
19302320 297 18113904879249120389
20105231 36 12252179645843039856
20554085 129 18130498691165204531
20721686 124 18059301958876704375
20721686 146 17844803888730022752
20812841 46 18262515897066189026
21196832 93 12462992402991826845
21362857 166 9583253768449844104
21591340 7 18409721885969764743
21792934 111 18340765948970123827
23522609 53 17387706122172618686
23524908 199 17774450377808938222
23559900 14 18270694164297807246
24771293 8 18260832584615852589
24893992 56 18341891935820856507
3711267 37 17917158204915219393
3918712 181 18342739666937660520
4073 2 18260276235985480259
445580 126 18410852144998965467
5385378 56 18335980878798920147
5470011 282 14405182889638443701
59682541 52 16415207749484952446
6289498 60 18114748127912477353
636783 129 17969494918730178723
636783 89 17823969045068227114
6712543 237 15719398352267455969
9962374 69 8934703476257054553

> <PUBCHEM_SHAPE_MULTIPOLES>
551.37
29.26
3.07
1.47
77.17
1.48
0.52
-28.45
6.62
1.91
-0.3
-4.6
-0.48
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1120.445

> <PUBCHEM_SHAPE_VOLUME>
321.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$