71195530
  -OEChem-04242423513D

 24 24  0     0  0  0  0  0  0999 V2000
   -3.2517   -0.8936    1.1781 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    0.5751   -0.3350 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -1.3776   -0.9243 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -0.6964    0.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    2.0027    0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -1.1836    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210   -1.6474   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.1976    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    1.1246    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    0.1748    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -2.6242   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.9906   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.5146   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -0.3713   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    1.6092    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7616    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -2.0588    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -2.1308   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -0.7994   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -2.1595    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -3.5133    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -2.9475   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    3.0382   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    2.1892   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  3  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
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71195530

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
10 0.17
12 -0.15
13 -0.15
14 1.16
15 0.48
2 -0.34
23 0.15
24 0.15
3 -0.34
4 -0.62
5 -0.56
6 0.14
8 0.17
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 4 acceptor
1 5 acceptor
6 4 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043E5B8A00000001

> <PUBCHEM_MMFF94_ENERGY>
20.2895

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18339643335098390914
12138202 78 18410012122204765260
12932764 1 17632292432194539969
13140716 1 18266181638610018041
13296908 3 18334577949448520083
13380535 76 18191019204482209298
14252887 29 18261685877577102473
14576447 43 17912629491885795855
15219456 202 18335139808142638049
15442244 35 18269276763794714985
15536298 74 18413669102152571048
161256 15 18408323263780973020
16945 1 18265899248805220945
18186145 218 17603584106204697927
20588541 1 18262520436793580648
20645477 70 18410282614960773271
20711985 365 18269272357416725469
20871998 22 18410013217099451584
20871999 31 17974851670649610844
21501502 16 18341056211708800592
221490 88 18408329873698828762
22213442 358 18268427924202484190
2334 1 18408038507059052953
23552423 10 18261109634425748856
23557571 272 17313094285292551173
23559900 14 17691397517982342354
2748010 2 18334847286483928268
3071541 250 18339369565393171092
5493415 88 18267018354590428242
581208 293 18340200903431585416
5902787 121 18192144898404935394
7364860 26 18341891888080363168
81228 2 17549825482561623800
81539 233 18261953072056760836

> <PUBCHEM_SHAPE_MULTIPOLES>
276.91
6.17
2.55
0.78
1.06
0.25
-0.04
-2.86
0.38
-2.58
0.23
0.18
-0.2
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.95

> <PUBCHEM_SHAPE_VOLUME>
158.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$