25127
  -OEChem-10091913073D

 29 29  0     0  0  0  0  0  0999 V2000
   -2.7863   -0.4211    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.8591   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.3514    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -0.0824    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    0.4492   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.2318   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -1.1307    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    1.4976   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.8649    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    0.6210    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -1.6096   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.7270   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107   -0.2780    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -1.6476    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    2.0697   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -2.1639    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    2.5283   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.7118    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    1.4137   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.1548    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    1.0701    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -1.5394   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -1.8994   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -2.4070    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    0.3493    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    0.1950   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358   -1.5754    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -2.2917   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -2.1400    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25127

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.37
11 0.37
12 0.63
13 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.84
4 0.1
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0000622700000001

> <PUBCHEM_MMFF94_ENERGY>
49.1341

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15285652022235634075
11806522 49 18408322215555543791
12032990 46 18411703158039722678
13296908 3 18340767040208373540
13675066 3 18202279195266126504
13690532 89 18408886234903236658
14115302 16 17531537580387467951
14252887 29 18131360704044013166
14325111 11 18411417272311063948
14943859 89 9223228550814236965
14993402 34 16298113081279166902
15196674 1 18410856529575024996
15477762 27 18409731780972612412
16945 1 17095531651825000184
18186145 218 18188489056480810796
18522853 276 18411981368820390801
1986462 14 18335986359086785061
200 152 18201712964722497773
20510252 161 18272088266555957592
20645477 70 18335138734543368823
21267235 1 18411145727356978334
21501925 9 18408038532997440920
221490 88 18117846731466036531
22485316 2 18409445869257826571
22959321 4 18337956800278344437
23402539 116 18260258664382091823
23402655 69 18336540543513219141
23559900 14 18268142055690364554
2871803 45 18260542329813469167
449060 50 17988636433090887904
5104073 3 18342173315501113650
69090 78 18201433709537367670
7364860 26 18267305515935683332
8809292 202 18114187492370785987

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
8.92
1.73
0.65
3.23
0.05
-0.01
-3.54
-0.51
0.26
0.12
-0.18
-0.02
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.085

> <PUBCHEM_SHAPE_VOLUME>
159.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$