53483436
  -OEChem-04262409343D

 38 41  0     1  0  0  0  0  0999 V2000
    1.2922    1.1249   -1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.4723    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.4396   -0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.5823    2.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130   -0.6775   -1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -3.2028   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    3.8691    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    1.1689   -1.2018 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4645   -2.7244   -2.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    2.6368    0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1904    3.2646   -0.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5549    1.3486    0.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5701    2.5574   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    0.1016    1.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3826   -0.2370    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.3058   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.1238    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -1.0624    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    0.0097   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.3530    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.8191    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -1.1221   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -2.5159   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.7547    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999    3.7962    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    3.6729   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.6204   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    3.0433   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    0.3340    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820   -0.9245    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -1.9835    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    1.2694    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    0.4276   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.9935    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -2.1219    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -1.7830    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -3.4815   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -2.1278   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53483436

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
7
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.26
10 -0.04
11 -0.04
12 0.65
13 0.46
14 0.14
15 -0.14
16 0.1
17 0.28
18 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.09
22 0.42
23 0.78
24 0.1
25 0.1
26 0.36
3 -0.43
32 0.4
33 0.15
34 0.15
35 0.45
36 0.06
37 0.37
38 0.37
4 -0.53
5 -0.57
6 -0.57
7 -0.68
8 -0.49
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 9 donor
6 1 8 12 14 15 16 rings
6 15 16 18 19 20 21 rings
7 1 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12

> <PUBCHEM_CONFORMER_ID>
033017AC00000001

> <PUBCHEM_MMFF94_ENERGY>
79.4219

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18261117417044094184
11578080 2 17201897272518775712
116883 192 18268424633888192429
12788726 201 17905070065607416982
13583140 156 16056011564493558395
13681431 1 18336559286222880620
13911987 19 18120401958224322380
14817 1 9392317358671583818
15848702 151 18412537717878498559
16945 1 18267592488201085513
1813 80 18128835065853513631
19591789 44 16826712887126254649
19765921 60 12180140807737421679
20511035 2 17320417217137700608
20600515 1 17749661939636933824
20905425 154 17970320729012767305
21330990 113 17194065305402472217
23419403 2 17682354261759317660
23526113 38 18260826007881309187
23557571 272 18192703458928264394
238 59 18123194760017812935
2748010 2 17459752717099747507
3060560 45 18198056091679447484
484985 159 16408179447880866726
495365 180 17980468281214289529
576247 118 18192739789550154018
7364860 26 18266738167808637149
81228 2 18045231440087509816
84936 31 18128533954069566803

> <PUBCHEM_SHAPE_MULTIPOLES>
423.17
5.35
3.98
1.73
5.88
1.73
-0.26
-3.92
1.74
-4
0.86
0.09
-0.96
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.894

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$