23368
  -OEChem-10271504513D

 38 37  0     0  0  0  0  0  0999 V2000
   -3.6209   -0.7547   -0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.7506   -0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.6215    1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    0.6385    1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -0.8058   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.7244   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -1.2936   -1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.2110   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.8535    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    0.8252    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    0.2284    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -0.1658    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    1.5954    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116    0.1948    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -1.5626    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -0.1109    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -1.2044   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.2193   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    1.1575   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.1065   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.9093   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -2.3879   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    0.7917   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    2.3030   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111   -0.0265    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432    0.1478    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    2.3859    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    1.6771    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    1.8008   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110    0.9193    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2327   -0.8040    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    0.4106   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342   -2.3059    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.6482    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -1.8350   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558   -0.7836    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    0.9079    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -0.3833   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 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
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23368

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.28
12 0.28
2 -0.43
3 -0.57
4 -0.57
7 0.06
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
3 11 13 14 hydrophobe
3 12 15 16 hydrophobe
4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00005B4800000002

> <PUBCHEM_MMFF94_ENERGY>
20.2742

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 8214138556062334190
12119455 92 15985103007177112572
124424 183 17561365105892018960
12596602 18 17749677388903570105
12616999 72 12829481541737320592
12670546 177 9367343738689580754
12714333 28 13110965314419458295
128620 24 8862943874716761724
13533116 47 16271933653719361758
13675066 3 18410012169074683762
14251732 17 18200877253817116877
14251764 18 18410575101842954630
14251764 30 15647341805299578394
14251764 38 15769775749367686137
14252887 29 17385720305509458140
15048467 5 18343020030197732080
15527383 91 18187081771839244852
17834072 33 18041002889870310940
1813 80 16877949295746457454
192875 21 15339121264146489274
19489759 90 17561363980858546163
20871999 31 10881669235559304351
212916 134 16988552490188709126
23402539 116 16128650860322443629
23557571 272 7925642110691738058
23622692 88 18410012143304880381
238078 22 8142076564268039301
328317 168 12751234822294671566
351380 180 17275385408689061993
42 15 18335140903390882151
5207 217 9583508833212824908
548570 60 17489592264175951505
58051976 378 8142090870482465664
6430166 295 18131069333335857077

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
12.18
1.41
1.12
0.25
0.02
0.12
-0.22
-2.96
-0.06
0.14
0.02
0.01
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.51

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
