119025985
  -OEChem-06192615443D

 57 60  0     1  0  0  0  0  0999 V2000
   -3.7101   -1.4740    1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -1.2214   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    2.1986    0.2078 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.1556    0.1033   -0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -0.3879   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    1.3577    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4687   -0.1231    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    2.0368   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    0.2403   -0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7334    1.4916    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.1149   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.9831    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.2727   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -0.5998   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -0.9036   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3285   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    3.4847    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918   -0.6191    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -2.3776    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -2.3046    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -3.0219    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -0.0897   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336   -1.1514    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700    0.6361   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    1.1539   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0858   -0.4995    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    0.0824   -2.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    0.8006   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    1.3140    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    2.9503    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    2.3158   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.5210   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    2.1531    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    1.2308    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -1.6134   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    2.2591   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    4.1036    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    3.3584    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563    4.0681    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -2.9816    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -2.8390    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -4.1078    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1508   -1.2708   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -2.1535    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    1.5027   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5849    1.0151   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    1.6861   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    1.8001    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -0.4032    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520    0.5036    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348   -1.0980    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.3389   -2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991   -0.7146   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    0.8712   -3.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231    0.2697    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242    0.1613   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640    1.7081   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119025985

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
19
12
10
16
21
23
3
8
5
24
15
11
20
18
17
9
22
6
13
7
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.27
11 -0.18
12 0.03
14 -0.29
15 -0.15
16 -0.3
17 0.27
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.52
23 0.3
24 0.3
25 0.06
3 -0.81
35 0.15
36 0.15
4 0.29
40 0.15
41 0.15
42 0.15
5 -0.66
6 0.41
7 -0.17
8 0.18
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 cation
5 4 11 13 15 16 rings
6 12 13 15 19 20 21 rings
6 3 6 7 9 10 14 rings
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0718314100000001

> <PUBCHEM_MMFF94_ENERGY>
68.0327

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18123192307791576618
10835480 77 18187920643503173053
1100329 8 18267867370634838794
11135926 11 18411132537317233879
11578080 2 17242440617052422310
11719270 70 18335976511297091642
11963148 33 18335977657421019682
12166972 35 17967818275055660285
12236239 1 17704355480862026187
12516196 113 18342739633141488931
12553582 1 18271513261193552503
12788726 201 18337947892547880273
12838862 33 18339343250091800596
13140716 1 18194966481433211994
13402501 40 18333453166164901675
13540713 5 18053941758064700288
14394314 77 18271534109086809481
14767858 380 18341609334924612292
14790565 3 18410582777989262332
14840074 17 17917987270334899199
15131766 46 14188137159864305554
15183329 4 18334286540624079349
15196674 1 18339364046518431800
15537594 2 18201998841924934919
15849732 13 18113900494424348308
16087824 20 18340772525800424497
17492 89 18196373606681790754
18608769 82 18337111271183259267
18681886 176 18336823195137161848
200 152 18343298154920350333
20028762 73 18273496792855028910
21236236 1 18342741775718792112
21267235 1 18412271618583923238
21521721 280 18272372027024735112
21623969 137 18335147505125271227
21792961 116 18187358810262126453
22311459 1 18412265060437757722
23559900 14 18335977661873410881
23569914 152 17047943465513822197
23569917 315 18335426734330679314
283562 15 18340209596086891777
3004659 81 18113897182239983369
3178227 256 18409738390816569986
335352 9 18339363066633009334
34797466 226 17132121264863635020
350125 39 18412263934924756824
3545911 37 18334576858474189707
4073 2 18041284288155081299
4258327 124 16951709045943780398
4340502 62 16805321102719222706
46194498 28 17531531000982731325
463206 1 18341048644240234231
5104073 3 18269834211889385826
5283173 99 18041832901592201013
5486654 2 18411705417488127318
57527295 17 18263060182051415183
59755656 215 18409449180904725142

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
17.15
2.72
1.1
1.43
0.32
-0.54
-1.06
-1.48
0.98
0.64
-2.5
0.09
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1184.971

> <PUBCHEM_SHAPE_VOLUME>
304.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
