65369
  -OEChem-06042102363D

 28 28  0     1  0  0  0  0  0999 V2000
    2.9055    0.0260    0.0308 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    1.1185   -0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -0.4155   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.8810   -0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    0.6206   -1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -2.5231    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.6402    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -0.2569   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.6371    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -0.9886    0.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5134    0.4492    0.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7114   -1.2660   -0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4016    1.4238    0.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058   -0.1831    0.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7617    2.8730    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.1708    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    0.6573    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -1.3419   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.3367    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.2492    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    3.5388    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    3.0422   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    3.1669    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.7183   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    0.5870   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -3.1961    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    2.1418    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -0.1543   -1.0165 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 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65369

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.5
28 0.5
3 -0.55
4 -0.68
5 -0.68
6 -0.68
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000FF5900000001

> <PUBCHEM_MMFF94_ENERGY>
1.4299

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18202281420074906409
12491281 212 18262246512411425096
12932764 1 17967817141358003068
13024252 1 13767932321146594693
13380535 76 18194958539869876377
14144814 61 18409449163772003888
14614273 12 18189892024685895893
15775835 57 17967536740101952500
16945 1 18339643334945345201
18186145 218 18411138034832934020
193761 8 18050853217397332907
20510252 161 18342744043476920104
20645476 183 17749399190649263470
20871998 184 18202007659107600095
21524375 3 17974007245793753841
22802520 49 18059029275781371694
2334 1 18195244644736968609
23402539 116 18272079539477733135
23559900 14 18343301453613385366
23598294 1 18408609153699019968
2748010 2 18268420420741546313
305870 269 18048600313396978162
43471831 8 18335138657118478330
6333449 129 18413111662299156239
7364860 26 17695063297347057031
77492 1 17749392546666808610
81228 2 18339368564201593779

> <PUBCHEM_SHAPE_MULTIPOLES>
265.59
5.57
2.4
0.9
4.67
0.5
-0.03
0.16
-0.51
-1.75
0.27
0.34
-0.01
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.899

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
