70678512
  -OEChem-04242418203D

 28 29  0     0  0  0  0  0  0999 V2000
   -6.8302    1.2051   -0.0654 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -2.4759    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    1.6321   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    1.5669   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.4450    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    1.5802   -0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -0.4916    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -0.6220    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.1682    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -1.2517    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.9912   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -1.2188    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.5284    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839    0.7234    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.4019   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    0.9447   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585    1.2885    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813   -0.8369   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573    0.5083   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -2.2533    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -2.3030    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.5120   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398   -0.9240    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    2.5945   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    1.3667    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -2.4517   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824    2.3363    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284   -1.4566   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70678512

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.62
11 0.62
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 0.69
17 -0.15
18 -0.15
19 0.18
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 16 rings
6 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
043677F000000001

> <PUBCHEM_MMFF94_ENERGY>
59.9552

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905607701800042866
10595046 47 18341610434473149847
11471102 20 18409449206943313726
11578080 2 13552629317382167452
12107183 9 17764311643576278899
12236239 1 18273213105742878367
12403259 415 17822568309797092807
13073987 5 18409168805423746651
13167372 99 18270121193679210409
13167823 11 18413386531927999687
13533116 47 18201998781241504523
13785724 45 17764026861539092618
14341114 176 18409455769410729419
14528608 73 18342176695745934886
15196674 1 18410856551387497593
17834072 33 18341893012823861015
18335252 98 18336551616387710371
200 152 18131067147793673747
20157964 124 18411138004952857231
20281389 69 18187927232215184757
20645477 70 18342178830498181542
21267235 1 18411990134653573434
212847 35 18343017783164672592
21421861 104 17823121368652055642
21652331 79 18335701624588859013
23402539 116 18201995547663588431
23402655 69 18342174487790009223
23557571 272 14189586212646222883
23559900 14 18200867474356062329
245318 6 16955363933747615748
29717793 49 17775007856031942078
300161 21 18412822495152160443
3004659 81 18409731716827931106
335352 9 18410295801164493278
34797466 226 17346324846408857116
34934 24 18411697725275572650
351380 180 18410573981347068261
3545911 37 18410857680984962993
4072396 5 18337099138833850650
4073 2 18041285455764018603
4214541 1 18411418419204443063
474 4 18040999587019361139
5104073 3 18409449189389145931
542803 24 17489872635203447435
543358 83 18411140221261509530
59755656 520 17458341957629231323
77779 3 18411138034970239923
8272917 22 18412265008693097614
9971528 1 18040437672506629430
9981440 41 17472414834307159473

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
15.04
1.94
0.63
6.61
0.18
0
-4.88
-0.69
-1.2
-0.01
0.19
0.01
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.415

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$