439217
  -OEChem-06042102403D

 30 30  0     1  0  0  0  0  0999 V2000
    3.7223   -0.1949    0.0444 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -1.0255    0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    2.4105   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    1.6727    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.9483   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.4091   -0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    0.2103    1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    1.1982   -0.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.3467   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -1.1747    0.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    1.2598    0.0792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6362    0.7355   -0.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8135   -0.6159    0.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1690    0.1914   -0.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7078   -1.5941    0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2457    0.6308    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    1.5778    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.6685   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -0.0210   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -0.4522    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -2.5138    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    0.8116    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    1.5457   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268   -2.0837    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -1.3500   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    3.0551   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    1.7493    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -2.8250   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.3251    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    1.5074   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439217

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
17
9
13
6
8
16
12
15
7
5
3
4
10
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.51
10 -0.99
11 0.28
12 0.28
13 0.27
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.36
25 0.36
26 0.4
27 0.4
28 0.4
29 0.5
3 -0.68
30 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006B3B100000001

> <PUBCHEM_MMFF94_ENERGY>
-4.0076

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.132

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18261956378728216389
11132069 177 18412258428533713480
12032990 46 18335145331734396355
12932764 1 17846214492747616590
13024252 1 16805604768039154155
13296908 3 18413389834926174562
14144814 61 18186237329644548824
15219456 202 18059300855037498262
15669948 3 18410571820741265078
16945 1 18130226055615589245
17804303 29 18412548695398084712
17834074 16 18342461387806397382
18186145 218 17095522911735273442
19050596 39 18259701203534193824
20279233 1 17632856421719814518
20281475 54 18341893043247308750
20510252 161 18341897376563472553
20871998 184 18341898489244578855
21029758 27 18115598170194615021
23402539 116 18272645762649726311
23557571 272 18271821128264113118
23559900 14 18341332198260216742
23598291 2 17894927216944249652
43471831 8 18187642453665273635
474 4 16734686379912464084
5104073 3 18409451379901438776
58051976 100 18335425599899162950
6333449 129 18413387614253944309
69090 78 18343297029100933215
90316 7 18186794747274586516
9709674 26 18410302389069675918

> <PUBCHEM_SHAPE_MULTIPOLES>
281.19
8.09
1.93
0.9
7.16
0.31
0.1
-1.05
0.71
-1.31
-0.41
0.37
-0.06
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.032

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
