71940
  -OEChem-04242403513D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.8349   -1.6278    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882   -0.3699   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.8162    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.4844    0.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    1.8559   -0.2104 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9292   -1.7720    0.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3835   -1.5253    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.5250   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    0.7958   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    0.7032   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -2.5665   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.5759    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.6982    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    1.8132   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.1649   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.8080    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -0.4200   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -1.7884   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -2.3490    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -2.4639    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -1.1382    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.8951   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.3770   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.4043   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.3159    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -3.4779   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -2.8662   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.9776   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.7588   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    3.9816   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    3.1703   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    3.3462    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -0.2378    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    0.3494   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9623   -1.8621   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.9921   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605   -2.5695    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
71940

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
29
14
28
17
25
6
13
35
18
26
33
23
16
19
30
10
27
5
34
11
15
31
24
21
22
9
2
12
20
1
32
4
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.6
12 0.94
13 0.03
14 0.19
15 0.49
16 0.71
17 0.28
2 -0.43
29 0.15
3 -0.57
4 -0.72
5 -0.68
6 0.49
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 4 5 10 12 13 14 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0001190400000007

> <PUBCHEM_MMFF94_ENERGY>
36.7945

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.322

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340764858428206235
10616163 171 18271246122807587927
10967382 1 18336830891697249176
11132069 177 18267861675418579216
11471102 20 18335418010354217212
11680986 33 18117845618668314001
116883 192 17907863894799801788
11806522 49 18409727378636473615
13140716 1 18192436496303136248
13380535 76 18335703883556988538
13862211 1 18408319969836605562
14178342 30 18198615545218149777
14181834 199 18187092766623129116
14251717 144 18409165536584154694
14576447 43 18411133666714232447
15196674 1 18410012096376763840
15442244 35 18338237068042184473
15475509 35 14476142084355293181
15477762 27 18410291423548027606
15536298 74 18342174483574195680
16945 1 18335713762008169000
19141452 34 18126286333633665465
193761 8 17976545227978647202
200 152 18343016718603555127
20645477 70 18335698412026882351
21267235 1 18410864247842694242
21501502 16 18410016498428228369
21501925 9 18410567375223202067
21634736 98 18339637953399134007
221490 88 18262241156851171891
2255824 54 18337959003385928180
2334 1 17832715934269344472
23402539 116 18265606598661157754
23463225 33 18335703780709706472
23559900 14 18340479053987655625
2748010 2 18047470015744694524
2871803 45 18334850632690511847
3060560 45 18343587369301827214
3286 77 18334008410735796117
5104073 3 18411698751218603137
602551 16 15553875732511806823
7364860 26 18339923826417204328
7832392 63 18195812864610234249
81228 2 17686354074734311312
9709674 26 18410581682034123611

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
7.6
2.92
0.77
7.36
0.86
0.04
-3.18
0.67
-1.17
0.48
-0.09
-0.19
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.677

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$