3845394
  -OEChem-04262413533D

 30 31  0     0  0  0  0  0  0999 V2000
    6.6874   -1.9109   -0.1686 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064    2.4360    0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.5732   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119   -1.9263    0.2357 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.8765    0.0442   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043    0.3662    0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -1.6111   -0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -0.7168   -0.0438 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0356    0.8286    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.5056    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    1.2262    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.3724    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.5060    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    1.6627   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.2159    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -0.9746   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    0.6383    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100   -0.1931   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.0203    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826    1.1484   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -1.0120   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    2.3094    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    2.4530    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.1833    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    2.7095   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -0.3915   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -2.0684    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906    1.8220   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    0.8044    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -2.6244   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  3  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3845394

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.38
10 0.03
11 -0.15
12 -0.18
13 -0.15
14 -0.15
15 0.62
16 0.62
17 -0.15
18 0.13
19 -0.15
2 -0.57
20 -0.15
21 0.5
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.37
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 10 15 16 21 rings
6 9 13 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
003AAD1200000001

> <PUBCHEM_MMFF94_ENERGY>
69.2831

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18409721881216368429
11315181 36 18342460313721688601
11524674 6 16845573128206036967
12107183 9 17692818086113327417
12166972 35 18334017198397574364
12236239 1 17917713495701793305
12516196 113 18130786780554762745
12616971 3 17561074821927185900
13073987 5 18272933825405240281
13167823 11 18412542102391170324
13288520 33 18410012122616176477
13402501 40 18410013247433696179
13533116 47 18343021120671149440
13685833 64 18411702075518150994
13862211 1 18337392622560602890
14341114 176 18410015459072581389
15183329 4 18260825960953225537
15196674 1 18410575080373399377
15961568 22 17241049920123946684
17834072 33 18341893004212755965
17844677 252 18411706469301908368
18222031 100 17095242523274753156
18681886 176 18412259528773088352
200 152 18202281390121177849
20028762 73 18272651225743469774
20645477 70 18341333314550910542
21033650 10 16660923258097300253
21150785 3 17603874407834951062
21267235 1 18412550890216056806
21315763 129 18409729530420798996
21623969 137 17989209230776721126
221357 26 18410009922938988072
23522609 53 18123785068744864688
23557571 272 17530961354368342948
23559900 14 18337948017318585961
239999 70 18412827976168831118
2871803 45 18259984859974300842
3004659 81 18260265235602978928
3545911 37 18408041822773662541
4073 2 18041285451437064994
4214541 1 18338235964220167721
4325135 7 18335985341686035668
465052 167 18201441355343734054
5104073 3 18343018861222907784
5283173 99 18187920621733508989
559249 180 18337952290615268741
59682541 35 18201706355232332858
59682541 52 13190620474435568890
59755656 215 18186519877941577530
7495541 125 17703504475815176352
9709674 26 18261679280185601699

> <PUBCHEM_SHAPE_MULTIPOLES>
397.6
17.49
2.08
0.63
4.38
0.09
0
-7.56
1.04
-1.39
-0.02
0.05
0
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.277

> <PUBCHEM_SHAPE_VOLUME>
223.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$