25200700
  -OEChem-03232317443D

 77 80  0     1  0  0  0  0  0999 V2000
   -6.3177    2.1343   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -1.4134   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -0.8133    0.9126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4864   -1.7900    0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6614    0.6256    0.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2339   -0.3910   -0.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5597   -0.3328   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9334   -1.2308    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.0727    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    0.3788    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -2.2857   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -1.6826   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    1.0486    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    0.1414   -0.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4521   -1.7699    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -2.2698    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    2.0318    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.2288   -0.4337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6715   -1.5644    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    1.5972   -0.9141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1523    2.5452   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    0.7282    2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   -0.0526    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    0.0714   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564   -0.6938   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    1.6960   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321    0.6069   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626   -0.0244   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    0.5814   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117   -0.2385    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633    2.0649    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.6501    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.3028   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.3582   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    1.1233    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0078    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.9578   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -3.3798   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -2.3769   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -1.5189   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    1.6117    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    1.7847    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -2.4506   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -1.8356    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.6744   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -3.1097    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    2.0076   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.7687    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -0.2933    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -2.3860    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -2.0000    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.8931    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    1.5994   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    2.7275    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    3.5286   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.1470    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.3902    2.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -0.2402    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    0.6562    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9687   -1.0637    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517    0.1046    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    0.5687   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.9849   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -0.6382   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    2.1987   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    1.7864    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    2.2763   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    3.0278   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326    1.6971   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105    0.3638   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -1.1129   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    0.0140    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456   -0.0393    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2017   -1.3146    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    2.3301    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6073    2.3787    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    2.6545   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 68  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 27  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  2  0  0  0  0
 28 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25200700

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
13 0.14
14 0.06
16 0.14
2 -0.57
20 0.28
25 0.45
27 0.14
28 -0.29
29 -0.28
30 0.14
31 0.14
4 0.14
5 0.14
64 0.06
68 0.4
71 0.15
8 -0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 26 hydrophobe
3 29 30 31 hydrophobe
4 18 24 27 28 hydrophobe
5 3 4 6 11 12 rings
6 3 4 8 9 10 13 rings
6 5 7 14 17 20 21 rings
6 5 7 8 9 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0180883C00000003

> <PUBCHEM_MMFF94_ENERGY>
99.2094

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.963

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17417813997805354591
10299344 5 11527947863882520284
10319926 262 7997964661256427076
10498660 4 18409169874986511209
10670039 82 18333728009596121197
10692045 39 15285361713180933162
10930396 42 17845349143506855490
117089 54 11887083579956833677
11961588 58 18413107260400977862
12422481 6 11097848588851465321
12788726 201 18270118994534830609
13224815 77 18263086535585478803
13583140 156 17095536109958739001
13782708 43 15195280898385744646
13914758 101 18186238420935591426
15183329 4 18336555962788462718
15301273 46 11891328751685689556
15461852 350 18202003257325089846
1813 80 13254794646651975203
18608769 82 18340494469131930019
18681886 176 18201993361261685616
20105231 36 10881402011690582208
20511986 3 18040708143502749262
21150785 3 17704353290581692678
21403212 168 16443056215165293352
21521721 280 14908176465665528750
21859007 373 18410566293741360492
22393880 68 18343017817571837967
23559900 14 18060416958298038280
2838139 119 17967535674860782580
3009799 131 18202003240097766800
4093350 32 17240756251892584386
44880568 143 17845946151887282128
54039377 194 11887953280404666909
563151 74 16443063876532427032
59755656 520 16443348718795536042
6004065 56 17346033476555678784
6299153 45 17895189962185364378
6371009 1 18408609167096300212
6669772 16 16486392396495819514
9981440 41 18261405446394308002
999808 66 11599728406248415005

> <PUBCHEM_SHAPE_MULTIPOLES>
626.23
19.45
2.35
1.7
21.88
0.15
0.05
7.47
-5.27
-1.57
-0.15
0.2
-0.11
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1308.346

> <PUBCHEM_SHAPE_VOLUME>
353.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$