46936494
  -OEChem-04252413433D

 32 34  0     1  0  0  0  0  0999 V2000
   -2.0092    0.7951   -0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -2.5595    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -1.4357    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    2.2520   -0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    1.1705    0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    1.6269    0.9690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -1.2250   -1.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -0.6721   -0.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -0.2533   -0.4532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6382   -1.2254    0.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1226   -1.0497    0.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2101    0.4448    0.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2862    0.3192   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    0.8443   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.1651   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.4374    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.6448    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    0.4405    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -1.3897   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.7362   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -0.9728    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -1.6436   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070    1.0166    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    0.3875   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    0.5555   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    2.1183    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -2.7956   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -0.8994    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    2.3742    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -1.8668   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    2.4798   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -2.2686   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46936494

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
15
11
7
12
17
18
3
13
8
2
6
19
9
5
4
14
16
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.28
12 0.28
13 -0.18
14 0.28
15 0.08
16 -0.3
17 -0.24
18 0.87
19 0.44
2 -0.68
26 0.15
27 0.4
28 0.4
29 0.27
3 -0.68
30 0.4
31 0.4
32 0.06
4 -0.68
5 -0.57
6 0.03
7 -0.53
8 -0.66
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
5 6 13 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CONFORMER_ID>
02CC31AE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.7578

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.269

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339920523460623177
11471102 20 18060415811773754884
11796584 16 18041279855759810090
12236239 1 15719109167355047005
124424 183 18343864407081162580
12500047 106 18409442613556669135
13134695 92 17489864929948151384
13296908 3 18342181067885602398
13464514 151 18052538768954835093
13544592 145 18338521833074704806
13675066 3 18411140263741456728
13760787 5 17203614782959470972
14115302 16 18334305257637615116
14386348 63 18413109463381473726
15219456 202 18341896311511562670
15375358 24 18342453746837700238
15653759 3 18334016128823506379
16945 1 17846501473856602472
18186145 218 18340493279013960545
19049666 15 18340210695772287147
19422 9 16226052223013275035
200 152 17060333029134874445
20279233 1 18413390946890129222
20645477 56 18408039636883326157
20645477 70 17846215510306739254
21065201 7 18113336405460769242
221357 26 18130495337486874933
23175994 123 18131641075187832985
23402539 116 18336815450978564492
23402655 69 17917422099609338717
23526113 38 18200871755979065371
23557571 272 18187930611536905628
23559900 14 18411139091943599606
26918003 58 18412822465540998618
296302 2 18202282532861793412
34934 24 18273205413862516134
4072396 5 18129362857663014122
474 4 15553015918961727746
495365 180 17631715137007996288
5104073 3 18411419501235470242
69090 78 18272931665421643055
77492 1 15698284412497712399
8809292 202 18411143571162031074
9709674 26 18341333395754739318

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
9.07
1.94
1.04
0.01
0.26
-0.03
-1.65
0.74
-0.84
-0.12
-0.29
0.06
2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.227

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$