51397980
  -OEChem-09042102353D

 68 68  0     1  0  0  0  0  0999 V2000
    1.8713    1.3536   -1.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.8767    1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -2.8754    0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -1.3276   -2.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    1.2701   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -1.0723    0.2680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0606    0.3956    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    2.5332    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.6765   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.5138   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.8101   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -1.6808   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -1.8590    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.2154    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    2.3157   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -1.4247   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -2.1217   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   -1.5089    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -2.0276   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    2.7729    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    1.8793   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -2.1284    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -2.7847    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -0.5616   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    2.4101    2.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    3.8594    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    0.6007   -1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    2.5688   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -3.3324   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012   -1.7265    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -1.1462   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    2.9450    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    3.3347   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    0.8227   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    2.4111   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -2.9402    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -1.6394    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.4548    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    3.2620   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -1.6923    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -3.1759   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -0.6573    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.8328   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443   -2.4715   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   -3.8413    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010   -2.7325    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596   -2.3688    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -0.0097   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -0.4862   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -0.0546    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    1.6166    3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    3.2809    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    2.0552    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    3.7438    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    3.8634   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    4.8395    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -0.0134   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.0343   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    0.8331   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    3.4962   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172    1.9201    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    2.8224   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815   -4.2359    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -3.4907   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709   -3.2235   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -1.4850   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3872   -2.5407    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.8453    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 43  1  0  0  0  0
  2  7  2  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  2  0  0  0  0
 14 38  1  0  0  0  0
 15 21  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51397980

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.06
11 0.03
12 0.49
13 0.14
14 -0.29
15 -0.29
16 0.49
17 0.06
18 -0.29
2 -0.57
20 -0.28
21 -0.28
22 -0.28
25 0.14
26 0.14
27 0.14
28 0.14
29 0.14
3 -0.57
30 0.14
38 0.15
39 0.15
4 -0.57
42 0.15
43 0.45
5 0.2
6 0.12
7 0.45
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 anion
3 19 23 24 hydrophobe
3 20 25 26 hydrophobe
3 21 27 28 hydrophobe
3 22 29 30 hydrophobe
6 5 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0310455C00000001

> <PUBCHEM_MMFF94_ENERGY>
62.1517

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 12 18187087286587867341
11578080 2 18410303531372772929
12156800 1 16444720866394140430
12293681 160 17548683094033388072
12293681 4 18198343948819661625
12422481 6 18269271442672951419
13140716 1 18411424981492588777
13149001 5 18338793403920166781
14787075 74 18196645203718478580
15420108 30 17485651769063036902
15775530 1 18410288155289412261
19319366 153 17112690394002288829
20600515 1 18122075208579029812
20721686 56 18128519511244570394
22182313 1 18335132146374610757
23419403 2 18342174483521389557
23559900 14 18334852801485797468
3052486 1 17603298272168484837
350125 39 18337963375430039533
460360 51 18411411843092645793
5171179 24 18340480153266999363
56638632 10 17270023266363672449
56638632 33 17318989664566538730

> <PUBCHEM_SHAPE_MULTIPOLES>
593.91
10.63
4.66
1.82
0.32
0.99
-0.03
-5.87
-0.8
-1.03
-1.01
-0.12
0.64
3.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1203.281

> <PUBCHEM_SHAPE_VOLUME>
345.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$