442072
  -OEChem-06192615443D

 37 40  0     1  0  0  0  0  0999 V2000
   -4.1410    1.0827   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -1.9932    0.1306 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.1359   -0.5985    0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    2.0050    0.8871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -1.3313   -0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3889    0.1862    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -2.1324    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.1597   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275    0.1568    0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0572   -1.3698    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.8853   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    0.0311    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.8346    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    0.5058   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -3.3182   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -1.7413    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    2.2533   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    1.1084   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    1.8662   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    2.7289   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.3728   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -3.0997   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -2.3258    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -1.6797    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -0.9958   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -0.0365    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    1.8772    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -3.7642   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -4.0150   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -3.2768   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -2.7051    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    2.9685   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -0.5749   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    2.2436   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    3.7964   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178    2.7020    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    2.0115    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442072

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.18
11 0.03
13 -0.29
14 -0.15
15 0.27
16 -0.3
17 -0.15
18 0.57
19 -0.15
2 -0.81
20 -0.15
27 0.15
3 0.03
31 0.15
32 0.15
33 0.27
34 0.15
35 0.15
36 0.37
37 0.37
4 -0.8
5 0.41
6 -0.17
7 0.18
8 0.27
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006BED800000002

> <PUBCHEM_MMFF94_ENERGY>
50.8179

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17113540312596538411
10608611 8 18336827597087847112
10616163 171 18268433623159998806
10756046 5 18339920527628931711
10863032 1 18340487871560451028
10967382 1 18337954472268835538
1100329 8 18409729534815856914
11132069 177 18411131437968837394
11471102 20 18336543833178625252
11578080 2 17129853078984688923
116883 192 18126854794146003414
12500047 106 18412258471451783313
12507560 14 18195804068453720082
12553582 1 18192142703687534298
13140716 1 18409444804348608666
13583140 156 17676487220716453475
14178342 30 18267287919480474128
14223421 5 18121784090788757514
14790565 3 18194416506492245268
15099037 51 18338237059557796886
15196674 1 18410293631340669786
15420108 30 15899275906812386832
15442244 35 18410855469034704986
15475509 8 17554919597137169316
15536298 74 18342460387163088456
1601671 61 18337394846852222996
16945 1 18340495473668558122
17492 89 18339080513831445514
18186145 218 18412268319706304549
19591789 44 17762906463653251742
20510252 161 17765721612446174257
20645477 70 18411139108379455902
20739085 24 17834982779184552529
21267235 1 18411146856537900698
21501502 16 18337670948571684110
22094290 62 18409446968563674072
221490 88 18264215871181704690
22393880 68 18269002058298295396
23184049 59 18336271132709350009
23227448 37 18410854403914613831
2334 1 18194403514014967706
23402539 116 18128527185222161998
23558518 356 18044095884946785042
23559900 14 18272933826253831888
238 59 17611703922440551717
2748010 2 18338241586600954814
335352 9 18338518534692691870
34934 24 18408880724950702522
350125 39 18337960111708685779
352729 6 18272094893949068163
474 4 18269277851117513393
5104073 3 18408886251982704640
543358 83 18410015412202480996
5939293 188 18411417293907245704
633830 44 18058174934125252605
69090 78 18410007719863137443
7164475 11 18198053892482515015
7364860 26 18341334495888417400
74978 22 18411419539710794503
7832392 63 18411418427625559610
8272917 22 18126008161634427005
84936 182 18127690637537046384
9709674 26 18340773735830805742
9981440 41 17832137604349370776

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
7.5
3.21
0.75
2.33
0.78
-0.03
-2.83
-0.18
0.2
-0.22
0.41
-0.1
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.197

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
