439463
  -OEChem-10201900343D

 34 34  0     1  0  0  0  0  0999 V2000
    3.7371   -0.6324    0.4747 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -1.3814   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -1.1418    0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -2.6272   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    3.4541   -0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    3.5587    0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -1.1277   -0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -1.6367    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    0.8274    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -0.1344   -1.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075    0.0246    0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -1.2110   -1.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8111   -0.7789   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5496   -0.5485   -0.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9801    0.7473   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    1.4935   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    0.9195   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    2.9367   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.0509    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944   -0.3386    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -1.3523    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -0.9488   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150   -1.1355    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -0.7135   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    1.0615    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    1.0471   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.5328   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -2.8582   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    4.4218   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.8998    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -1.0808    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472   -0.8749   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614   -1.4772    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    0.3391   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  2  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 20  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439463

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
5
7
9
14
13
8
6
12
2
3
15
11
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.65
11 -0.57
12 0.28
13 0.28
14 0.42
15 0.14
16 -0.12
17 -0.29
18 0.71
19 0.09
2 -0.36
20 0.71
21 -0.3
27 0.15
28 0.4
29 0.5
3 -0.55
30 0.15
31 0.15
32 0.5
33 0.5
34 0.5
4 -0.68
5 -0.65
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 20 anion
3 5 6 18 anion
4 1 7 8 9 anion
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006B4A700000001

> <PUBCHEM_MMFF94_ENERGY>
22.6191

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.218

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18260264135880477939
10906281 52 18338252465832418869
12166972 35 17989210390755416547
12403260 363 18341608283074264863
124424 183 18186519921397477255
12507560 18 17822011991178256971
12553582 1 18338817640357106519
12633257 1 18191047719113206595
12788726 201 18189338978868751162
13134695 92 18336545009931248677
13140716 1 18267872859782566611
13583140 156 18044658843653651747
14022347 108 18337690654129883182
14787075 74 17897169229017661450
14790565 3 17616255123296951756
14943834 7 17552630765946899790
15042514 8 18120653522621742296
15238133 3 18189353307127765149
15295992 7 18188223095358379929
16945 1 18199769049265074863
17349148 13 17845936333348781447
17980427 23 17346025796668492861
18222031 100 18343018900004148398
18785283 64 18191883420885644921
192875 21 18272938241163857137
20388701 513 18268151963462387918
20600515 1 18131079250399493208
20681677 76 18046629177386535331
21250096 35 18260827098613351826
23175994 123 18408327674680581655
23184049 59 18271807955546824374
23402539 116 18342730785371806663
23419403 2 18115845512544401388
23557571 272 18198071278604665492
23558518 356 17759521067208833182
23559900 14 17894348874265752394
2748010 2 18055929687904049654
3250762 1 17550673214258332318
3286 77 18188493617915797487
3323516 105 7997973466197898473
3472631 163 14907635437156823155
34934 24 18267868470399856316
352729 6 18124307204251176588
4072396 5 18411976923582142807
5104073 3 18194418890763156171
5939293 188 18269847552216328397
68521 5 18336834082694478516
69474 34 18342449374629870320
7495541 125 18188220917673193739
81228 2 18048900505983881777

> <PUBCHEM_SHAPE_MULTIPOLES>
377.33
7.96
3.1
1.26
1.71
3.53
-0.27
-3.67
-2.28
-1.15
-0.06
0.06
-0.68
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.282

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$