21396763
  -OEChem-12282221423D

 28 28  0     0  0  0  0  0  0999 V2000
    2.2500    1.4699    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.7302   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -1.3419    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -1.0484   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.5562    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.8365    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.1847    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -0.4204   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    0.9724   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -2.7879    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -0.7111   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    2.8956    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -0.4547   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -2.2661    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    2.6852   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.6253   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -3.2541    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -3.1551   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -3.1546    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -1.4697   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.1285    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -0.1309   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -2.0659    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    3.2291    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    3.2950    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.2942   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -1.2386   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21396763

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.37
12 0.37
13 0.28
14 0.57
15 0.15
16 0.15
17 0.15
2 -0.57
24 0.37
28 0.06
3 -0.84
4 -0.55
5 0.1
6 0.08
7 -0.15
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01467D1B00000006

> <PUBCHEM_MMFF94_ENERGY>
68.017

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18411425037538342081
10608611 8 18335415786020366677
10967382 1 18410575076210437286
10980938 120 18339642355698121881
11471102 20 18410289220235086157
12346645 6 18339641238822119052
13140716 1 18265890440096283618
13380535 76 18191300691921815634
13380536 305 18338802311887858950
13897977 150 18337388369698694669
14251717 144 18412258475736207639
14325111 11 18338797931005457633
15219456 202 18262240031453357939
15442244 35 18268714909464019113
15536298 74 18343584070487167104
161256 15 18334853905075874260
16945 1 18410855451754628454
18186145 218 17749103392425768127
193761 8 18338517413437591620
20201158 50 18408041792740715467
20559304 39 18410857629424321362
20645476 183 17465110727287479732
20645477 70 18411696600036443391
20871998 22 18197782102825770702
21501502 16 18339930324676316873
2334 1 17978511167501369450
23402655 69 18342165705626225205
23463225 33 18412545375388325983
23552423 10 18410012156189781854
2748010 2 18048326831618409166
3071541 12 18339083790743130228
3071541 158 18261392213151221036
3071541 250 18339934709842876198
3071541 37 18262806288479148540
3091708 16 9432170940174021376
54173680 148 17473543551806992954
7364860 26 18412825806756652888
81228 2 17836374747988623562
84936 182 18130224994379522257

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
5.86
2.68
0.59
5.37
0.47
0
-0.55
0.01
-2.75
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.175

> <PUBCHEM_SHAPE_VOLUME>
152.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$