24316
  -OEChem-04162418523D

 35 38  0     1  0  0  0  0  0999 V2000
    4.7463    0.1218   -0.6493 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802    0.0711    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.7234   -0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    0.4984    0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -2.4765   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    1.5387   -1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -0.5746   -1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    2.0742   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    0.2566    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.2760    0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    2.1473   -0.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.2231   -0.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -2.5501   -0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -0.2391   -0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3936   -0.1712    1.1423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796   -1.1057   -0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1666   -0.6275    0.7533 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4235    0.8801    1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.0769    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    1.6222    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    1.0771   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.0502   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -1.2938   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.7508   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.1385    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -1.0076   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -1.4632    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    1.8756    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    0.9484    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -2.9877   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    2.1795    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -2.1371    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    2.0826   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213   -2.6989   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -3.3651    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 33  1  0  0  0  0
  8 22  2  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 23  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24316

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
2
7
5
8
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.53
11 -0.57
12 -0.66
13 -0.85
14 0.28
15 0.28
16 0.28
17 0.54
18 0.28
19 -0.07
2 -0.56
20 0.04
21 0.14
22 0.87
23 0.55
3 -0.55
30 0.4
31 0.15
32 0.4
33 0.5
34 0.4
35 0.4
4 -0.55
5 -0.68
6 -0.77
7 -0.7
8 -0.57
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 12 donor
1 13 donor
1 2 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 9 11 20 cation
5 2 14 15 16 17 rings
5 9 11 19 20 21 rings
6 1 3 4 14 15 18 rings
6 10 12 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00005EFC00000001

> <PUBCHEM_MMFF94_ENERGY>
48.2387

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17916856942285099393
10498660 4 18410290293977319297
11089746 13 17240203257594116284
12236239 1 17458060452101926274
12390115 104 18056481652270923513
12403259 415 18201998863209665872
12507557 5 11746939776429709647
12616971 3 17095794438971822888
12788726 201 16915102798935249585
128620 24 18342737429148052212
13224815 77 18343298154477225955
13533116 47 16370997478302321520
14350574 20 17561090219848885878
14528608 73 17894914065949346884
15142383 8 14548471192924163650
15375358 24 18341883074823172705
15961568 22 18189610713166752236
16988056 13 14800341454265157109
17349148 13 17822012025115930198
17844677 252 16917069970744034545
17980427 23 17749395887882314229
18186145 218 17703793617740884090
18681886 176 18336265738742129172
20645477 56 18335979767129981229
20645477 70 17060050411253712741
20871999 31 18408319995563951415
21267235 1 18409735101610287539
22393880 68 18341895156144696510
2297311 6 18341618126738263585
23402539 116 18260545627926223038
23557571 272 18412552015492116263
23559900 14 18268705022175074938
2838139 119 17531540857816806692
296302 2 16008749099922507633
3323516 105 17846780723892489410
3472631 163 17968374546762087325
34797466 226 18272098235322822628
34934 24 18336536124171043993
3545911 37 18411419475681956405
4325135 7 18186521012202794725
474 4 16950292835932885540
4990 188 17632579340452404108
5104073 3 18341891853414969411
542803 24 17603303734802506305
59755656 215 18341333293266426582
67856867 119 18260259721039167794
7495541 125 17989489641097050290
9709674 26 18199464377317944871

> <PUBCHEM_SHAPE_MULTIPOLES>
411.19
12.05
2.01
1.14
2.25
0.32
-0.2
-0.36
3.36
-2.26
0.28
1.47
-0.19
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.233

> <PUBCHEM_SHAPE_VOLUME>
225.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$