5284569
  -OEChem-05082422213D

 43 47  0     1  0  0  0  0  0999 V2000
   -1.5604   -1.0395    1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -3.2458   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    0.6985    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    0.9116    0.4873 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7515   -0.6227    0.6656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8678   -0.9528   -0.3316 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5371    0.3989   -0.7298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2870   -1.7090    0.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3921   -0.0145    1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    0.3568    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.7866   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    1.3996   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.1802    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    1.3493   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -3.0513   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -2.7002   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    0.1041    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    2.0442    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    2.1801   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    0.9195    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    1.9755   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965    1.6041    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.5750    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    0.1782   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -2.2908    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -0.7895    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    0.3090    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.0625   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -1.2175   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1365   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    2.4277   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    2.0722    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    1.4000    2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -3.6712   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -3.6451   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    2.2462    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    2.9625   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    1.8230   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    2.9786   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    2.6659   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    1.2856    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    1.5524   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042    2.6250    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.14
12 0.14
13 0.27
14 -0.14
15 0.06
16 0.45
17 0.08
18 0.27
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 0.28
3 -0.36
39 0.15
4 -0.81
40 0.15
5 0.14
7 0.27
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0050A2D900000001

> <PUBCHEM_MMFF94_ENERGY>
80.3546

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.721

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18343031003290774824
104564 63 18052813934007539543
10863032 1 17846494863516753782
10871710 139 17469333985746553004
10948715 1 18413669123453301724
11578080 2 17914335925527019760
12035758 1 18267578010314944794
12423570 1 12759684745385036722
12716301 132 18057307595391713330
12778500 126 17412770323547514033
13132413 78 15966795399723995048
13140716 1 18335988566964102715
13172582 1 18113620096751530089
14142880 1 18050266361534863144
144361 1 18190204397398572130
14817 1 15834840660054353430
15852999 172 18343584048896331642
16945 1 17755317995085780994
17357779 13 17555157413470999687
20905425 154 17464812368340478450
21524375 3 18335136462421039600
22112679 90 17545612604680295698
22149856 69 18265919990621546953
22182313 1 18192739854280761355
23388829 49 17255680218930983084
23419403 2 17617149841955847754
238 59 17977923723322930077
2748010 2 18190767304518631211
3060560 45 18264211309857702319
34934 24 17895192267871139292
427121 178 18342172254491431025
4340502 62 18131631179904598577
495365 180 18052514600989569029
5845 1 15258012202699850114
7364860 26 18051692148789785277
81228 2 17905021987632820354
84936 31 17700113418677831503

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
5.32
3.23
1.48
3.62
2.48
0.2
-4.42
0.71
0.01
-1.02
-0.67
-0.05
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.156

> <PUBCHEM_SHAPE_VOLUME>
225.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$