17583831
  -OEChem-04162400113D

 43 45  0     0  0  0  0  0  0999 V2000
   -4.4252   -0.6378   -2.1248 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2916    0.1880   -1.6002 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -1.5625    0.3061 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.6426    1.4828 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -2.1492   -0.6313 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -1.3361   -1.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    1.1652   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.8104    0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1974    0.1357    0.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -0.0452    1.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -0.2401    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.1675    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -0.5835   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.3633    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -0.9529   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -1.1455    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    0.6066    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -0.0547   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    0.0771    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -0.2394    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892    2.1165    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    0.6212   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1516   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    1.9553   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    1.0160   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -1.2722    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    2.8197   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    2.3500   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -1.9126   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -1.5482    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765    0.2846    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    0.1381    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    0.3617    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.2443    3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -1.2340    3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4606    2.4496    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3133    2.5966    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    2.4755    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.2005    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    2.3988   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028    0.6721   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    3.8588   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    3.0232   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17583831

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
16
45
25
26
27
12
38
41
14
28
22
20
9
34
40
19
21
11
23
31
13
44
42
48
47
18
39
5
32
29
17
4
43
2
6
24
8
15
7
35
33
10
30
37
46
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.24
10 -0.62
11 -0.55
12 0.28
13 0.12
14 0.45
15 0.62
16 0.36
17 0.3
18 0.58
19 0.57
2 -0.38
20 0.06
22 0.12
23 -0.14
24 -0.15
25 -0.15
26 1.16
27 -0.15
28 -0.15
3 -0.34
39 0.37
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.34
6 -0.57
7 -0.57
8 -0.42
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 donor
1 2 acceptor
1 6 acceptor
1 7 acceptor
5 1 9 12 13 18 rings
6 22 23 24 25 27 28 rings
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
010C4ED700000001

> <PUBCHEM_MMFF94_ENERGY>
72.803

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15791730853517995188
10319926 262 15357699708406443957
12166972 35 17846494863490783105
12236239 1 18131070428647651451
12403259 415 17095521798800660659
12616971 3 18342739615281092118
13167372 99 18341056228683078120
13533116 47 17988644065158322810
13782708 43 17095521794659220515
14294032 229 16987181360935204953
15081414 286 17968097568537352252
15183329 4 18343018900004070597
1577012 14 18202289104125157913
17349148 13 17346602997354907804
17844677 252 18113334189458143844
18335252 114 18336531773401322557
19489759 90 16200439073726593279
20157964 124 18408040723562624222
20511986 3 18060411439560357544
20645477 70 18334295384077740822
21033648 29 16587738754971819117
21298829 104 18342741849340020984
22122407 14 18338532918238168169
22224240 67 16153699943443930047
2303208 19 16950567666252135435
23081809 10 18131071536960067473
23198884 109 18411416229113844725
23402539 116 16630804400775765809
23559900 14 16805324384132213106
23569943 247 17750499690009294379
2838139 119 18409168779981386437
29717793 49 17917720097868153404
3004659 81 16845292786557242808
397830 11 17386299816730315521
4073 2 17677616530706146122
5104073 3 18113620139848702130
5385378 56 16009296614217258601
57724786 102 18187374263196352572
59755656 215 16805599235736532179

> <PUBCHEM_SHAPE_MULTIPOLES>
530.44
18.79
2.04
1.87
0.12
0.86
-0.5
4.27
3.4
-3.29
0.19
2.98
-0.12
-2.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1119.716

> <PUBCHEM_SHAPE_VOLUME>
303.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$