132326901
  -OEChem-06192423313D

 29 30  0     1  0  0  0  0  0999 V2000
    3.6425    0.8543    0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    0.0451    0.6294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -0.1920    0.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.6431    1.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    0.0166   -1.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.8975    0.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3706    1.8601   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    0.3739    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    1.2125   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    0.4464   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -0.6368   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -0.1126    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -1.2891   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -1.3616   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -1.4712   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    1.4461    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    2.2294   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    2.7362    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -0.5185    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    1.1489    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    0.5314   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    1.9871   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -1.0223   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -2.3589    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -0.8472    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -1.1798   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -2.1841   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678   -2.3858   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -0.6735   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326901

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.01
11 0.34
12 0.62
13 0.18
14 -0.14
15 -0.3
2 0.31
23 0.37
27 0.15
28 0.15
29 0.15
3 -0.73
4 -0.71
5 -0.57
6 0.3
8 0.26
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 3 donor
3 2 5 10 cation
3 4 5 11 cation
5 2 4 5 10 11 rings
6 2 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
8

> <PUBCHEM_CONFORMER_ID>
07E325F500000001

> <PUBCHEM_MMFF94_ENERGY>
15.0311

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17313106362397559373
11127187 94 17603590716038092659
11132069 177 12751237004074813041
11543360 7 12901547970338132705
11769659 78 18131628997586503850
12006461 19 18341893051774134663
12032990 46 18409729560384869022
122479 349 9222936080858476430
12251169 10 14261346959850617178
124424 183 17274820234285479249
13296908 3 18410852140461463292
13571099 52 9223231874955588577
14178000 29 18335983168226784087
14252887 29 18410853308581824312
14911166 2 16877936174842757683
14943859 89 11025798699568128501
14993402 34 14923945652081573694
15061688 2 8358258141920827190
15375462 189 17060333054714728842
15775835 57 12396303659918315810
1813 80 17988378004655636204
18186145 218 16515408477628706524
187816 3 16732706042831040426
193927 3 18130802143642360830
19422 9 17847066571082538960
19784866 240 18343028808841892223
200 152 18271524213349523418
20112054 13 10303810977837713674
20374829 77 18261669294460718586
20388580 30 18187932814807454789
20645477 70 18189330337378850487
20671657 53 18410860970640164236
20871999 31 17313383400952550327
21637258 2 18131340912840234815
22485316 2 18201715175892157267
22620623 9 18115018598380252709
22713019 99 18113617915208856859
22926399 37 12901546840751424679
23382010 3 15068910805537318492
23402539 116 17095791162212254756
23403322 49 18263362508282256742
23500284 214 9871458820898585326
23557571 272 18040988557997558468
23559900 14 17022904575689586288
27216 239 9798817377622871094
2748010 2 16300926890812393689
2871803 45 18260545602357145594
3286 77 18202283593840048008
351380 180 8574715689199168958
465052 167 17489027175402793623
4990 188 17749664186221158847
58807428 26 13901914405533843821
7364860 26 17899136289205413309
76465 3 18263075536058689298
83771 10 18272932717392679136
84936 31 18124591144259787020
90316 7 15698002916030302747

> <PUBCHEM_SHAPE_MULTIPOLES>
282.9
8.32
1.53
1.19
3.05
0.11
0.06
-5.84
-1.19
0.56
-0.28
-0.38
0.22
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.468

> <PUBCHEM_SHAPE_VOLUME>
160.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
