7570
  -OEChem-05102422063D

 29 30  0     0  0  0  0  0  0999 V2000
    4.3383   -3.0756    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -3.0749   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -0.7580   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -0.7572    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.5110   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    1.5244    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.1434   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    1.1437    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.1454    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    1.1458   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.3836   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    0.3841    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.3858    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    0.3864   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.0047   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    0.0054    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -1.9180    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -1.9172   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    3.0155    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    3.0155   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    1.4346   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    1.4330    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    1.4380    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.4365   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.0946   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    0.0951    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.0983    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.0990   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7570

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
20
32
31
29
9
7
18
4
21
23
24
28
27
25
6
22
8
19
2
5
30
11
10
3
12
15
13
14
26
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 0.18
18 0.79
19 0.79
2 -0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
4 -0.48
5 0.29
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00001D9200000001

> <PUBCHEM_MMFF94_ENERGY>
49.4537

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18267878198569704534
10498660 4 12179841714667342367
10968037 57 18408324393552459779
11796584 16 18192989327555973518
12363563 72 18409733962568553033
12633257 1 15697710497397799785
12824470 246 18271528593989526816
13103583 49 17917161506546901881
13965767 371 12103578462909994616
14123255 52 9223230753916389728
1420 369 18412827967014426550
14848178 5 18410567388087297026
15163728 17 12902085558968944547
15342168 16 9295292729179636489
15352361 1 18410575088968966011
15475509 35 17769656735352106691
17834072 32 9079114466423897182
17959699 21 8430314636631925670
18186145 218 13840253819571747453
18915474 69 18187650244598122492
193927 3 18202010961974230909
20281475 54 18410862057198441636
20645477 70 17967533510207652172
21713013 43 17822002112531949501
22620623 9 17241312591400863085
22646028 28 18410857663446631489
23403322 49 18335983077731874613
23503953 91 15195562429028302633
23503958 8 18271810090119184145
23559900 14 18409439310806485417
27216 239 10663803196621763389
2838139 119 8646495097967906227
316301 35 18411975858720475458
3286 77 18273215313271861040
3472631 163 8358264730875536787
38570 142 13900766636296907266
4028521 119 12179838407711504749
4259306 186 18333733519885778223
44062 13 18260259738329644303
463206 1 18333733532971666827
5104073 3 17846782901098173785
59755656 520 18050561842838399789
76465 3 18410856559639977952
7808743 9 8862649197036995990
7970288 3 18410575084663838947
960060 61 17531525503023503117

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
10.7
2.68
1.25
0.03
2.31
0
9.73
0
0
0
0
-0.46
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.716

> <PUBCHEM_SHAPE_VOLUME>
199

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$