647663
  -OEChem-05112423153D

 34 37  0     0  0  0  0  0  0999 V2000
    0.3151   -0.5394   -0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -0.5625    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -1.8259   -0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.4834    0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    1.5909    0.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -0.4839   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -0.1449   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    0.1626   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.2821    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.6835    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    0.6410   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -1.0605    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    1.1576   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    1.5495   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -1.7717   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -1.5921    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.0179   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -0.2286    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -1.2006    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0789    0.1018    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    2.1070    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -1.5447   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -2.0773    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    1.8885   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    2.5705   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -2.6757   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -2.6154    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830    2.0307   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -0.8399    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387   -0.4456   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    0.8303    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5034   -1.9131    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215    0.4060    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    3.1643    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647663

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
17
6
14
4
16
11
10
8
18
12
3
1
15
13
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.6
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 0.26
19 -0.15
2 0.31
20 -0.15
21 0.47
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.71
32 0.15
33 0.15
34 0.15
4 -0.62
5 -0.57
7 0.1
8 0.41
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0009E1EF00000002

> <PUBCHEM_MMFF94_ENERGY>
61.7107

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.978

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338788018685305704
10366900 7 15936408944455710001
11045977 3 18408884057877024617
11128504 68 16153716430958404806
11315181 36 18408608063231175889
12107183 9 17692536611162834619
12403259 415 18261103067753381293
12507560 40 18411134757683378885
12596602 18 16200142244273798794
12616971 3 17703785950876289557
13073987 5 18270962332721574776
13167823 11 18412823603544159015
13288520 33 18333170570691882231
13402501 40 18409168805080978410
13533116 47 18202846556166752827
14341114 176 18411142445864677745
15196674 1 18410011057089799101
15788980 27 17989484121721170703
15961568 22 17386571391971648116
17844677 252 18412269436814727745
1813 80 16950561108063986709
18222031 100 16805039640236679301
19141452 34 18341613754620182327
19433438 28 18335417980463688337
19489759 90 17458061556615383461
200 152 17989203733497786385
20645477 70 18271810099126038318
21033648 29 18201140092967829305
21065198 57 18411136969839222193
21267235 1 18342463612884046382
21279426 13 18192712241788036815
21682296 61 17987526904877152710
221357 26 18411416189599627148
2215653 11 18411131412267495157
2297311 6 18335427845998240773
23402539 116 18410006655049059831
23522609 53 18119842211526193372
23559900 14 18408317804851179057
239999 70 18409167714739358626
26918003 58 18343021094869255305
3004659 81 18260548918419745896
350125 39 18410576188580820684
351380 180 18411981364694033551
3545911 37 18411136939405127500
4073 2 18113904913160160554
4214541 1 18410011018466754913
465052 167 18201442450413000334
5104073 3 18411135827225071401
542803 24 13623527948622340295
59755656 215 18333732390336246791
7495541 125 18409168826808808172
77779 3 18410575097838235081
9709674 26 18262521519193924067
9995097 60 18341891887542221491

> <PUBCHEM_SHAPE_MULTIPOLES>
407.27
14.97
1.88
0.7
0.13
0.18
0
-3.03
1.34
0.53
0.06
-0.12
0.04
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.538

> <PUBCHEM_SHAPE_VOLUME>
212.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$