134340
  -OEChem-04192423533D

 19 19  0     1  0  0  0  0  0999 V2000
    0.1015   -2.5662    0.2456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    0.1667   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.8823    0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    0.4427    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.2897   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    0.5775   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -0.1798   -0.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2887   -1.4210    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -1.5010   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -0.0835   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.7507   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.6420    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -0.4081   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -1.1496    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.9740    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -1.5417   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -1.8709   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    0.7612   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    0.9001    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134340

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
8
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
10 0.39
11 0.66
12 0.72
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.65
5 -0.57
6 -0.7
7 0.31
8 0.23
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 2 3 11 anion
3 4 5 12 anion
6 1 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00020CC400000001

> <PUBCHEM_MMFF94_ENERGY>
24.9955

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.72

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18335984276059613343
12932764 1 17417807323104111237
13380535 76 18410573993783973606
13839132 238 18410867559214669206
14325111 11 18410294683707897125
14390081 3 18131067117206799689
16945 1 18269836569900432911
20645477 70 18198901410463982775
20653085 51 16702031888930123449
20871998 184 18123482836317221839
21028194 46 18343580737550250016
21040471 1 18411420635154392774
21524375 3 18412539907773710382
230 275 18339077090525238914
23235685 24 18410008857655002573
23402539 116 18340471370312034839
23552423 10 18194967335936427447
2748010 2 18337404780705825543
305870 269 18265044734964957034
3071541 236 18189324843868122931
369184 2 16733255841568272981
5084963 1 18271529671746534925
57177213 63 18337959995348981789
7364860 26 17984417443070288095
81228 2 17908138029319168586

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
4.36
2.16
0.85
0.53
1.22
0.1
-2.49
0.04
0.08
0.14
-0.41
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.389

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$