16449
  -OEChem-10201908213D

 22 23  0     0  0  0  0  0  0999 V2000
    3.8210    2.0874   -0.0014 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -0.2792   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.0676   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.8133   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -1.5765    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    0.0316   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0369    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    0.6085   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -1.7815    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.2355   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    0.2406    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.6889    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    0.3399    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    1.8257   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -2.4393    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -0.0475   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -0.0382    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -2.7917    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    0.3128   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.3220    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -0.8660    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    0.4985    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16449

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
6 2 4 5 8 9 12 rings
6 3 6 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000404100000001

> <PUBCHEM_MMFF94_ENERGY>
39.1933

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334858316138974092
10465860 71 15626229056180171352
10608611 8 18113613456716273045
10751810 167 16558754532967369437
10980938 120 18342175566143227080
11031198 65 18408608075767762388
11471102 20 18410011018440173380
12186901 62 15554459500108582881
12236239 1 17703789201981733967
12932764 1 17821447936980663187
13296908 3 17530970159140664635
13296909 8 13985203540671512318
13538477 17 17417801855600194095
13581323 91 15068621586855756105
14144814 61 17489585641067160755
14897335 6 18341609377963695670
15219456 202 18040154011027476813
15279307 12 17846775195990524743
15279308 16 17822284691130833581
15342168 16 18263934399988492356
15375358 24 17676761033102353077
15669948 3 16773789320799535045
15775835 57 18202002161385989180
16945 1 18410575042140940194
17844478 74 17894919490297797861
1813 80 17699301971171646102
18175812 5 17822013107389829086
18186145 218 18342181089613614164
19049666 15 17460587031064661839
19422 9 17775286049463786383
200 152 18343292648672089159
20201158 50 18040718013353614723
20279233 1 17676205766787291475
204376 136 18264771141823160920
20645464 45 17385721413473961425
20645476 183 17704067434590446197
20645477 70 18337664218083956367
20715346 28 17821732731929897367
21499 59 18341048635512811748
21524375 3 18267298927682015948
21639500 275 18340758329893605284
21730867 7 18333734606723526582
22096605 113 18336537291732255012
2255824 54 18271247123519117550
22854114 111 18410856564246142648
228727 97 17561369508107027024
23048698 100 18201720639312123417
23402655 69 18271803493302787205
23557571 272 17095530573656197503
23559900 14 16588302735907464466
25 1 18340490066610758984
2748010 2 18265065802370621286
3248919 1 17775001271599274207
474 4 18199744920181413336
57096353 35 17703498991205268845
6049 1 17822298924583621004
633830 44 18201736058292409844
77492 1 17703788098296503651
8030462 33 17632292384612185626

> <PUBCHEM_SHAPE_MULTIPOLES>
273.48
6.97
1.61
1.07
0.39
0.1
0
-2.65
0
-2.31
0
1.05
-0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.223

> <PUBCHEM_SHAPE_VOLUME>
154.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$