90038
  -OEChem-10091910093D

 43 42  0     0  0  0  0  0  0999 V2000
   -0.0002    0.0000   -0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.1525   -0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -2.4417    0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    0.1526   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    2.4417    0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.0001   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    0.0000   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.0202   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    0.0202   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    1.2779    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -1.2779    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -0.0990   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -1.2127    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689    0.0991   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    1.2127    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    2.6041    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.6042    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.8356   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -0.9256   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   -0.8357   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.9254   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    1.2289    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.2965    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -1.2288    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -1.2965    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    0.7538   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -1.0054   -1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.2303    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.1671    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -0.7538   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    1.0054   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.2303    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.1670    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    2.7487   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    3.4309    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    2.6855   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -2.7488   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -3.4309    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -2.6855   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -0.2158   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967   -3.1549    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087    0.2158   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    3.1549    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90038

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
12 0.28
13 0.28
14 0.28
15 0.28
2 -0.68
3 -0.68
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
5 -0.68
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00015FB600000001

> <PUBCHEM_MMFF94_ENERGY>
45.4234

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.825

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411702096971726026
10616163 171 18411140268158431911
12251169 10 18410856551049855022
12500047 106 18259980470480950479
12507557 5 18338231669542781856
12633257 1 18410573959381647897
12670545 47 18409166640364369477
12916754 54 17131830997291914349
12932764 1 18040712575861460988
13296908 3 18340207513048501007
13533116 47 18337667508556432011
14144814 61 18410856520985084002
14787075 74 17618502524519631025
15375358 24 15719393927559713541
17802600 8 18130785659367987552
18186145 218 18410289233167577593
187816 3 18411694384154649773
200 152 18060414737968504063
20279233 1 15719400498854401642
20528008 55 18409163329366531991
20645477 56 18040428893946891229
20645477 70 18201999953783160598
2255824 54 18411136965776506484
23402539 116 18342451535457076901
23557571 272 18267307727658672395
23559900 14 18411411847419190137
58051976 100 18409448111283834199
58051976 378 18413108372649957590
74978 22 18410575067483209800
93112 12 18410855477308031000
9709674 26 18341897368195363239

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
8.49
2.4
1.04
0
0
0.01
0
0.78
0
-0.59
0
0
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.326

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$