15944778
  -OEChem-06042102483D

 72 76  0     1  0  0  0  0  0999 V2000
   -0.3086   -1.5847   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -1.1912   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -1.9581    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -4.0438   -2.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -5.2954   -1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -0.5137   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -2.9532   -0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.7656   -0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455    1.5919    2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -0.9003    3.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    2.5941    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242    0.6982   -2.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    2.6492   -3.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    6.2208    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043   -0.5234    3.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.6709   -0.4743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0938   -4.0033   -1.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5974   -4.1310   -0.7911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3451   -2.9029   -1.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0370    0.4279    0.1397 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6606   -0.9269   -0.4571 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0380    0.3702    1.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8946   -0.7924    2.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7059   -1.6166   -0.7813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8926   -2.4453   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -2.0961    1.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3948   -3.2582    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    0.6902   -0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    1.3668    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.2682   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    2.5643   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    3.1619   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    0.8710    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    3.1905   -1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    4.3921    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    0.0570    1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452    1.2163    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.4206   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    5.0205   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -0.4117    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101    0.7478    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659   -0.0662    2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.6258    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -4.8518   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -4.2554    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -2.9066   -2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    1.2153   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.8931   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    0.2654    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -0.5722    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -1.5583    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -2.4206   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -3.2622   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -2.3758    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.0373    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -4.1581    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -3.4886    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -3.2214   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -5.3278   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -2.1421   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    0.0075   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    1.5080    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   -1.5255    3.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    4.8558    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -0.2126    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    1.8502   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    4.9146   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -1.0434    3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8275    1.0203    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    1.7912   -3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    6.4880    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530   -1.0710    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 58  1  0  0  0  0
  5 18  1  0  0  0  0
  5 59  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 60  1  0  0  0  0
  8 20  1  0  0  0  0
  8 61  1  0  0  0  0
  9 22  1  0  0  0  0
  9 62  1  0  0  0  0
 10 23  1  0  0  0  0
 10 63  1  0  0  0  0
 11 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 30  2  0  0  0  0
 13 34  1  0  0  0  0
 13 70  1  0  0  0  0
 14 39  1  0  0  0  0
 14 71  1  0  0  0  0
 15 42  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 64  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  0  0  0  0
 37 41  2  0  0  0  0
 37 66  1  0  0  0  0
 38 39  2  0  0  0  0
 38 67  1  0  0  0  0
 40 42  2  0  0  0  0
 40 68  1  0  0  0  0
 41 42  1  0  0  0  0
 41 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15944778

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.16
12 -0.57
13 -0.53
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.56
25 0.28
26 0.28
28 0.09
29 0.05
3 -0.56
30 0.47
31 0.09
32 0.08
33 0.03
34 0.08
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.08
4 -0.68
40 -0.15
41 -0.15
42 0.08
5 -0.68
58 0.4
59 0.4
6 -0.36
60 0.4
61 0.4
62 0.4
63 0.4
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.45
71 0.45
72 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 24 rings
6 11 28 29 30 31 32 rings
6 3 20 21 22 23 26 rings
6 31 32 34 35 38 39 rings
6 33 36 37 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
57

> <PUBCHEM_CONFORMER_ID>
00F34C4A00000001

> <PUBCHEM_MMFF94_ENERGY>
133.4632

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.132

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17983584292872874644
10653451 467 17973998462982071765
10673678 19 12031514229280096425
1100329 8 18196958736136050909
11578080 2 10774924884617499495
12156800 1 17199411504382622427
12422481 6 18336547123134441859
12522641 24 15457616306804898280
12633257 1 18131060516184716946
131258 38 17387993090117374370
14028597 1 17259629669188009595
140371 6 18126279976850790911
14068700 675 17700383022876964343
14725015 67 17687757043129475947
14955137 171 18264794132429454469
15297060 5 18059593411657450118
15324884 4 17907031582152510343
15351339 4 16680894074550356302
15775530 1 17257098065076419567
15815584 197 18126577708795025629
15927050 60 17908449165503536717
16728300 4 18187089417007600089
17974551 9 16987701562646436825
19319366 153 17752794551771159372
1979834 28 18269856232693321867
20764821 26 18339341046963345418
21033648 29 18130224835671272289
21796203 349 17975173986291231601
24180151 40 17621880220388582567
25019877 29 17632569436147719807
392239 28 18059851714974512011
469060 322 18268691862653574143
50080093 196 17903340843466138290
563151 40 17325523340558370564
6004065 56 18410290282105105037
9981440 41 17545287832064382196

> <PUBCHEM_SHAPE_MULTIPOLES>
776.3
11.11
7.37
2.98
0.99
4.27
1.34
-5.31
13.28
1.24
-4.46
-0.27
-0.78
-1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1691.322

> <PUBCHEM_SHAPE_VOLUME>
416.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
