114805
  -OEChem-05062412163D

 57 58  0     1  0  0  0  0  0999 V2000
   -2.5242    0.2876    1.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -3.3787   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -2.8886   -2.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.6826   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    0.7341   -1.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.7216    1.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9031   -0.8254    2.1781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2014   -1.5475    0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1248   -2.7426    0.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3677   -2.1363    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    0.7643    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    1.2169    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -1.9326    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.3679    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.6303   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -2.0210   -0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1156    2.8018    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -0.8187   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    2.9561   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    0.2492   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    1.6566   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    1.4860   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    2.5232    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    0.5487   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    3.7333    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.1450    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -0.7698    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.9959   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -3.4816    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -1.9806    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -2.8261    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.2175    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    1.0059    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.4891    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -4.0762   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    3.0565    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.0792   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -2.5724   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    2.1259    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    3.7748    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -0.3687   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -1.1719   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    3.3030   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    3.7328   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -0.1925    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.5820    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -3.6749   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.9496   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966    1.1697   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.8212   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    1.3284   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    2.8489    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    2.0727    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    3.4438    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    4.2242   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    4.4628    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670   -1.3948   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  1  0  0  0  0
  3 47  1  0  0  0  0
  4 24  1  0  0  0  0
  4 57  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  3  0  0  0
 13 15  2  3  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114805

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
11 0.14
12 -0.06
13 -0.29
14 -0.29
15 -0.29
16 0.42
17 0.14
2 -0.68
21 0.06
24 0.66
3 -0.68
34 0.15
35 0.4
36 0.15
37 0.15
4 -0.65
47 0.4
5 -0.57
57 0.5
7 0.28
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 24 anion
4 14 17 19 21 hydrophobe
4 18 20 22 23 hydrophobe
5 1 6 7 11 12 rings
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001C07500000001

> <PUBCHEM_MMFF94_ENERGY>
32.3213

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18114736165451637694
10928967 22 10735873959383472556
11374522 184 18126557062143551484
11552529 35 12253914752385088920
11578080 2 18334293197348673322
11725454 13 17315371227565199243
11756154 5 8934187835263085828
12633257 1 12324241629200244280
14251764 38 18410568458156639488
14932701 244 18410852183511213957
15575132 122 17975137849238723612
173720 79 15574714686193313681
17980427 23 17467044385635370315
1813 80 13542164100640368267
20429585 67 18272645796766812709
21033648 144 18197507431689121830
21095088 737 18341894103956511828
22907989 373 18335152993808326793
23559900 14 18127991715213929170
3117164 225 10809342209041860316
3187 122 17679328482762790520
3886686 26 9150889537919997557
4371632 12 17273679061438477368
574716 61 18058444314015459588

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
10.62
4.48
2.22
14.49
0.87
-0.22
9.53
-3.91
1.81
-0.36
-1.83
-0.29
3.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.665

> <PUBCHEM_SHAPE_VOLUME>
286.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$