68792
  -OEChem-04192413473D

 32 33  0     0  0  0  0  0  0999 V2000
    6.4098   -0.2985   -0.3540 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    0.8105    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1474    0.5142    0.1543 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3811   -1.5360   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.5988   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.4808    0.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -0.2931    0.0527 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.2241    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -0.3089   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.1953    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -2.0378   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    1.4741    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    0.5560   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -0.7541   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    1.6054   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.0345   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -1.0149   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    1.3447   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.3976    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -0.9891    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -0.8136   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -2.4081   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.4855    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -2.3097   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    2.3945    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -1.6168   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    2.6281    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -2.0427   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    2.1757   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392   -2.3451    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114   -0.9201    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -1.6063    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
68792

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.33
10 -0.07
11 0.26
12 0.08
13 0.08
14 -0.15
15 -0.15
16 0.1
17 -0.15
18 -0.15
19 0.23
2 -0.36
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
4 -0.52
5 0.05
6 -0.57
7 0.96
8 0.01
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
3 5 6 8 cation
5 5 6 8 10 12 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00010CB800000005

> <PUBCHEM_MMFF94_ENERGY>
53.4355

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18408888451264402767
11315181 36 18343869921919612073
11524674 6 17060621113760734743
12107183 9 17762904260007715560
12166972 35 18040157335617683204
12236239 1 18186522115666569780
12516196 113 17704353269043494344
12616971 3 17418085555491608236
13167823 11 18411418418708642414
13288520 33 18412827988710776661
13533116 47 15051462566223804918
13862211 1 18412542141457449631
14251752 14 17531518793862496133
14251764 18 18408322199108884592
14341114 176 18412269466684215996
15196674 1 18339926025176377950
17834072 33 18411139160182931012
17834076 25 10447927265440943532
17844677 252 18412271644006145561
17857418 61 18410572886019891362
200 152 18060421317462859945
20645477 70 18342743979448257390
21267235 1 18411427219096443510
220451 1 13334735739108912833
22224240 67 16056591054502920182
23035841 295 18335421265960624083
23402539 116 18343579655767111413
23522609 53 18044968738856897316
23559900 14 18340762757862651297
26918003 58 18201720660797457466
3004659 81 18408890629461655356
34797466 226 17417820569395467788
3545911 37 18412827984188969036
4073 2 17969225706495942146
4214541 1 18411983550663842021
42788 4 18411420617737153220
4340502 62 15195565689757579716
465052 167 18409450276627729270
5104073 3 18342178911996513544
542803 24 17095243635259689564
559249 180 18335978675353408011
59755656 215 18411422782675224214
59755656 520 17167860880932862539
67856867 119 18338516473156356020
7495541 125 17703226325079836248
77779 3 18412547617160943844
9709674 26 18341622515762810918
9971528 1 17749390403721267188

> <PUBCHEM_SHAPE_MULTIPOLES>
362.31
16.24
1.68
0.69
2.65
0.14
-0.05
3.93
-1.42
-0.27
-0.06
0.61
0.1
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.504

> <PUBCHEM_SHAPE_VOLUME>
210

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$