440735
  -OEChem-09032121083D

 33 35  0     1  0  0  0  0  0999 V2000
    0.2555   -0.7760   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    2.9376   -0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    1.8339   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -2.9112   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -0.3549   -2.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057   -0.5257    0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.3672    0.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0226    1.6438   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    0.1281    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.5948   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    1.8321   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.6415   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.6563   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -0.0067   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    0.0434    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -1.8202   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -0.5258   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -1.7611   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.2265   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -0.1764    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.3113    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    0.4483    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    2.5120    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    1.6058   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.0467   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.1465    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -2.7848   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -0.4885   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -0.2414    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085    1.6541   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -2.6857   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.2674   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581   -0.5945   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440735

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
12
6
8
9
2
7
11
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.09
11 0.42
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.57
20 -0.15
21 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.42
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 10 11 12 rings
6 10 12 13 16 17 18 rings
6 9 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
210

> <PUBCHEM_CONFORMER_ID>
0006B99F00000001

> <PUBCHEM_MMFF94_ENERGY>
59.3348

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18193840345656972458
10622 236 17915994985135910311
10912923 1 17704075100980585555
11471102 20 18408887360437875824
11796584 16 16443339837330519890
12107183 9 17839475392528231841
12236239 1 17846502547698529897
12403259 415 17603302657366984853
12553582 1 18339931424372457054
12616971 3 18131069316493766895
13134695 92 18410012139237220932
13140716 1 18123470755117485464
13167823 11 18060421313415870895
13533116 47 18272370884310252635
13544653 18 18335707096160682412
13760787 5 18342737412189807143
13862211 1 18337954490039983666
14386348 63 17749112205529776673
15196674 1 18337955597286782848
15788980 27 18343580716259964887
15848702 151 18412266108008994151
15961568 22 15936981875881220316
17349148 13 17988926669305114007
17357779 13 18114174216278649605
1813 80 18199764560881650630
18222031 100 18270960146673261878
200 152 18343863312365636145
20028762 73 18202280269220032478
20645477 70 18334294270932086002
21033648 29 17822561789984333989
21065201 7 16370725937299973755
21267235 1 18340495478264387710
21641784 216 17969243169744018604
221357 26 18260822679688181229
221490 88 18262807400612090035
22224240 67 18200583826737816768
22646028 1 17989486320802545827
23175994 123 18040722459093184965
23402539 116 18340206263213232338
23557571 272 16950561095136951597
23559900 14 17167860829567015978
23596394 208 17967245377883822595
2871803 45 18114182991128709714
314194 84 18342455937034105566
33824 294 18408885157446479880
345986 75 18058727992668531098
34797466 226 16588320391995792254
46194498 28 17458911547401313933
474 4 18126846225370418952
5104073 3 18340491066778990265
5281201 14 17822012003736182717
573450 72 17132116827560609323
602551 16 15267054895606394037
7471813 234 18060133236927129873
77492 1 17775010115379898801
7970288 3 18266178323070170050
9981440 41 17335605896518103553

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.18
2.12
1.11
6.8
0.3
0.1
-3.77
0.55
-3.9
0.11
1.88
-0.09
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.864

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$