115260
  -OEChem-06042102383D

 40 39  0     1  0  0  0  0  0999 V2000
    1.7210    2.3419    0.2774 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -0.4083   -2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -1.3630    0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    0.1776    2.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102    1.3380    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.7351    0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -0.8105    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -0.2854   -0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.8663   -0.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203   -0.9858   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.1436   -0.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7978   -0.6666   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.5313   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -0.8658    0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2850   -0.4069   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    1.3187   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8655   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    0.3299    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.4665   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    3.9270   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -0.5027    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -0.6724   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479    0.2308   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -1.5145   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.3614    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -1.4068    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -1.7709    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.2715    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.3911   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    1.7618   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.4487   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240   -0.1744   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487   -1.7909   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -1.8081   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -2.3144    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    4.2100   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    3.8731   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    4.6983    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.9590    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    1.3427    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115260

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
10 -0.99
11 0.36
13 0.06
14 0.33
15 0.57
16 0.23
17 0.57
18 0.66
19 0.36
2 -0.57
20 0.23
21 0.66
28 0.37
3 -0.57
31 0.37
32 0.36
33 0.36
39 0.5
4 -0.65
40 0.5
5 -0.57
6 -0.65
7 -0.57
8 -0.73
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 cation
1 10 donor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 4 5 18 anion
3 6 7 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001C23C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.3115

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.091

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18335137579956613821
11405975 8 18336552732482828827
11545043 162 17240195539231982445
12236239 1 18060419109939561391
12403259 118 18131639984946472301
12507557 5 18273219677712799801
12596602 18 18131350795681426011
12633257 1 18335424586165749999
13257819 101 14117795795760391112
13590594 115 18336833004473648832
13899415 154 18408890659558393276
14528608 73 9079113354122228694
14739800 52 17344341400426188456
14849402 71 18263931106107538668
15048467 5 17060331938471813154
15238133 3 18339373993072242173
15527383 91 18333731333742240948
1813 80 18341339903173044460
18785283 64 18042689592706473676
20281389 69 16415474952370227794
21041028 32 18409725154012875940
21150785 3 9223219763659640506
21521721 280 17676777543557765480
23402539 116 15051724270811956167
23559900 14 16009035033502546447
23622692 88 18131067155866546798
25147074 1 17915168238042105189
33382 64 16371001859284910442
4325135 7 12463560799817918517
5104073 3 18263655124635898035
59755656 215 9943532937744201232
67856867 119 18201435951926988537
7495541 125 16298391275011588054
9971528 1 17988937630035039718

> <PUBCHEM_SHAPE_MULTIPOLES>
385.86
15.02
2.36
1.47
7.43
3.48
-0.12
-4.38
-6.49
-2.76
0.2
0.91
-0.02
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.689

> <PUBCHEM_SHAPE_VOLUME>
236.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
