8549
  -OEChem-04152423353D

 48 51  0     1  0  0  0  0  0999 V2000
   -0.4395    1.7266    2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -3.0855    0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566    0.6734   -0.9006 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.1210    2.2224   -0.8929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    0.0882    0.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6557    1.3392    0.4293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9404    1.0104    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -1.1864    0.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1473    0.8326   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.7971   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    1.1612   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    1.0271    1.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8298   -2.2628   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    1.4124    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -3.4690   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    0.4784    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    2.7374    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    0.9343   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.8736    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    3.0893   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0086   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -1.7775    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -1.3356   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -3.9540    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -0.1432    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    2.4248    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    1.9365    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    0.5114    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -1.5660    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894    1.7608   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961    0.2329   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.2321   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -1.2385   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    0.7189   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    2.2436   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.0211    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2635   -2.0572   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.2396    3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -4.2073   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -3.7418    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    3.4950    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -1.2835    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    4.1140   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    0.3309   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -1.9785   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -4.9550    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -3.6667    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -4.0244   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8549

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
9
7
6
10
2
5
1
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.27
11 0.27
12 0.42
13 -0.29
14 -0.14
15 -0.3
17 -0.15
18 0.31
19 -0.15
2 -0.36
20 0.16
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.81
37 0.15
38 0.4
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
6 0.27
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 4 acceptor
6 16 18 19 21 22 23 rings
6 4 14 16 17 18 20 rings
8 3 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000216500000004

> <PUBCHEM_MMFF94_ENERGY>
89.1711

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341899614421021991
11578080 2 17914875587809579520
12553582 1 18194689159573935690
12596599 1 18200330843603229174
12633257 1 18270408178935541631
12788726 201 17631462167909090913
13004483 165 17903067842264515504
13009979 54 17987244326494338178
13533116 47 18341608270252796495
13911987 19 17971220186292962396
14117953 113 17692251828998080239
15664445 248 17535170470238218301
16752209 62 17346321462417979761
17492 89 18410292531877372231
19319366 153 17909825771352008278
20291156 8 18340770321568707826
20775438 99 17760879209352142389
20775530 9 18410569557093838935
21634736 98 18411705374464575326
221490 88 18335708290182871594
22393880 68 18410299142031858300
2255824 54 18336271244790157812
23379529 103 18127138476673607798
235170 7 17605818434292182679
23559900 14 18410845568829048121
23598288 3 17775016669442360105
238 59 17970070143783461408
2871803 45 18120367911591480183
3323516 105 18260832634815620609
3737641 26 18122922081451116419
4280585 95 18118958097525679602
46194498 28 17676213476121888557
463206 1 18262805055765778698
57527585 21 16734415865275269525
6287921 2 17825116058189991757
633830 44 16588024623710954637
6433294 58 18265895933085693903
9709674 26 18189054346954239451

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
8.57
4.07
1.3
1.92
3.19
0.33
5.28
-1.97
-2.34
0.15
0.57
-0.69
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.242

> <PUBCHEM_SHAPE_VOLUME>
252.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$