3038513
  -OEChem-04262417593D

 61 63  0     1  0  0  0  0  0999 V2000
    1.0901   -1.1279    0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -1.0576   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -1.7541   -0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -4.7092   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -4.5837    0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.1842    0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -2.1079   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    1.3178    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    2.0672   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603   -0.2303    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    3.2099   -3.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    2.4049    2.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    1.2129    2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -2.2999   -0.3382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1467   -3.5510    0.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6106   -3.5300   -0.2877 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2711   -2.1936    0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4100   -1.0162   -0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0168   -2.2409    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -0.9341    0.1570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3771    0.5361    0.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8568    0.7412    0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7265   -0.2653   -0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1869   -1.6777   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    1.3567   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.2126    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.6916   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    2.8826   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    3.4035    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    3.7384   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    1.8818    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    2.2897   -4.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    2.1483    4.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -2.2716   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -3.6223    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -3.7515   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -2.1259    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.9987   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -2.2121    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -3.1159   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -1.2461    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.9094   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    0.6790    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7566   -0.0007   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688   -2.3798   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803   -2.0202    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -4.6486   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -4.4057    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -2.1655   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    0.9838    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848    2.1468   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5816   -0.8711   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    1.0099   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    4.0983    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    4.6687   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    2.7055   -5.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    1.3217   -4.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.1926   -4.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    2.6258    4.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    2.5767    4.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    1.0717    4.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 47  1  0  0  0  0
  5 16  1  0  0  0  0
  5 48  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  1  0  0  0  0
  7 49  1  0  0  0  0
  8 21  1  0  0  0  0
  8 50  1  0  0  0  0
  9 22  1  0  0  0  0
  9 51  1  0  0  0  0
 10 23  1  0  0  0  0
 10 52  1  0  0  0  0
 11 28  1  0  0  0  0
 11 32  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 31  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  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 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3038513

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.68
11 -0.36
12 -0.43
13 -0.57
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.56
20 0.56
21 0.28
22 0.28
23 0.28
24 0.28
25 0.08
26 0.09
27 -0.15
28 0.08
29 -0.15
3 -0.56
30 -0.15
31 0.63
32 0.28
33 0.28
4 -0.68
47 0.4
48 0.4
49 0.4
5 -0.68
50 0.4
51 0.4
52 0.4
53 0.15
54 0.15
55 0.15
6 -0.36
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 13 acceptor
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 14 15 16 17 18 rings
6 25 26 27 28 29 30 rings
6 3 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002E5D3100000001

> <PUBCHEM_MMFF94_ENERGY>
114.8192

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18188511150299088500
10688039 33 17753617840866624878
11582403 64 16411803863612804952
12156800 1 16959260199255018000
12166972 35 18340773637367992955
13965767 371 17754716549198561388
150020 26 18410857625271707439
151778 21 18117294733552476717
15210252 30 18042141898581954422
15297060 5 18051148178513512601
17921350 177 17241302759899079493
18336668 15 18268434542314350016
21133410 127 17969215806423577581
21133410 221 15544021045953118337
21641784 216 17682707033583753766
21860390 5 18341058432096370591
23559900 14 18408884045097994547
376196 1 16195912569001964328
4409770 3 17036969231251412399
469060 322 16889802941542403560
513532 50 17203055178448392204
550186 7 16398883652873530996
550186 83 17242162457796537277
57527358 35 15766933658630062612

> <PUBCHEM_SHAPE_MULTIPOLES>
602.82
9.79
5.94
2.96
23.31
4.45
0.75
1.02
-0.59
-6.34
-1.12
-3.9
-4.86
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1264.556

> <PUBCHEM_SHAPE_VOLUME>
336

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$