7079600
  -OEChem-12262200353D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.8793   -0.0361   -1.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -2.3275    1.0027 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.2496   -1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.7306   -0.8478 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1785    0.1761    0.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    0.6458    0.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6291   -0.3630    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -0.0239   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -0.1811    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.2330   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -0.2198   -0.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6085    0.4835    0.7199 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4384    2.0174    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.1604    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -1.7488   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    2.7032   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.6479    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    0.3507   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    1.7165   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -0.1778    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.3887    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -0.9864   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751    0.5503   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589   -1.0259    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    0.7271    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    0.1037   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.1181    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    0.3506    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    2.4408    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    2.2670    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.3629   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    0.7430    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -0.8967    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    3.7848   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    2.5372   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    2.3732   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
7079600

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
22
43
21
27
38
30
3
34
20
10
14
25
40
13
24
44
16
32
18
7
48
37
45
39
17
28
5
9
6
11
26
36
47
19
35
12
31
2
41
23
4
33
29
8
46
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.57
11 0.19
15 0.91
18 0.45
19 0.45
2 -0.9
28 0.37
3 -0.9
4 -0.91
5 -0.73
6 0.56
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 14 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 15 anion
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006C06B000000001

> <PUBCHEM_MMFF94_ENERGY>
26.5097

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.8

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334016107433286817
107287 299 18410017649526793530
10980938 120 18273493476818022417
11615757 297 18202565094349393529
12633257 1 18259701207264652865
12670545 47 18187369864954110355
13296908 3 18041002804519649571
13538477 17 16988265552034346303
14026960 21 18116152353608530589
14289901 80 18411697699542530025
15279307 12 17632285800496204991
15375358 24 17894907447525874547
1813 80 17199971963535068014
18175812 5 17895192250532663681
18186145 218 18201159965865793016
19049666 15 17970338222736356141
20279233 1 17967253079182145123
204376 136 18267865162863646584
20559304 39 17561080267834622480
20645477 56 17822006476894215125
20645477 70 18269827636801143175
20671657 53 18124037831954274826
21041028 32 18128538155017087400
21524375 3 18197211658291236584
21730867 7 18410576175664062362
2255824 54 18342463616604267118
22854114 111 18342454871924349328
232386 152 15430321373035922617
23532345 1 18409162234171191349
23557571 272 16660635229179148973
23558518 356 17906439284571425954
23559900 14 17676767574263613799
2748010 2 17981593876188672316
3060560 45 18343863316760817550
31174 14 18261669281486093974
474 4 18199462332612864176
4990 188 12895359897580674965
58051976 378 18410289224746435083
6049 1 18188214191364005101
633830 44 17987254376401630629
7364860 26 18272654523945101494
81228 2 16951126141272056629
81539 233 18410294752300818804
8272917 22 18272376330439416983
9709674 26 18335424560654480723
9981440 41 16336070645495936504
9999458 23 18260830432029920532

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
7.61
2.16
1.22
5.88
0.18
-0.14
-1.4
1.16
-2.92
-0.19
0.42
0.15
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.354

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$