367590
  -OEChem-05241309313D

 38 40  0     0  0  0  0  0  0999 V2000
    2.6996   -2.4196    1.4063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    2.0601    1.2264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -1.1012   -0.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    0.2037   -0.7841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    3.7377   -0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -1.1434   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -1.9575   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.2153   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -1.4654   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -1.5655    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -0.4662    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    1.2938   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.8971    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -3.4232   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.6032   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -0.7716    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.9688    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -0.9653    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    0.5722   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    2.6347   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.1400    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    1.3973   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    1.0413    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   -1.3303   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -2.5291   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -2.5941    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -3.7863   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -3.7294    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -3.9388   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.8511    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068   -0.3474    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -0.3838    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207    1.9044    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    2.9854    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    1.8665   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    0.8625   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -0.4161    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    2.3147   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5 20  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
367590

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
6
11
9
2
13
14
10
5
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.15
11 -0.14
12 0.07
13 -0.14
14 0.18
15 -0.14
16 0.14
17 0.14
18 0.18
19 -0.15
2 -0.18
20 0.48
21 -0.15
22 -0.15
23 0.18
26 0.15
3 0.31
36 0.15
37 0.15
38 0.15
4 -0.71
5 -0.56
7 -0.33
8 0.29
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
5 3 4 6 7 8 rings
6 15 18 19 21 22 23 rings
6 6 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00059BE600000001

> <PUBCHEM_MMFF94_ENERGY>
62.7932

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18337948983575295538
10670039 82 18336001808680664204
1100329 8 17975983377426356711
11595378 159 18260544515545446168
12173636 292 18411415081503047685
12363563 72 13695867013220939190
12403259 415 18200886092558794126
12596602 18 17385720322589432264
12670546 56 18334571317729111579
12892183 10 18187080624724228770
13140716 1 18049162473145112132
13402501 40 18202282532778021408
13583140 156 17313372409962506215
13965767 371 17972038033300633012
14341114 176 18260546723754800378
14341114 328 18113902718853546640
14787075 74 18060418049578440043
17492 89 18189054205141691435
19862831 5 11600008751764790318
20510252 161 18342746186818509801
20715895 44 17972874766303430517
21756936 100 18200864206302219814
23227448 37 18128816532926810116
23559900 14 18054236431597705199
350125 39 18267314131555397542
392239 28 18042413606228079587
394222 165 17026883767682502317
474144 1 17679033831265110340
5104073 3 18337118860838455555
633830 44 17988082167070592487
7064713 232 18411426085267879661
7097593 13 17897718761098085610
7808743 9 18270959180458373944
960060 61 9367334929711825858

> <PUBCHEM_SHAPE_MULTIPOLES>
462.13
10.73
3.41
1.22
3.1
0.61
0.09
4.98
4.84
-0.86
-0.09
0.95
-0.18
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.762

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$