1483170
  -OEChem-04272400053D

 28 29  0     1  0  0  0  0  0999 V2000
    1.9957   -0.6122   -2.4039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -0.3810    1.2138 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -1.7804   -0.3344 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    0.2615   -0.8627 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    0.2936   -0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    3.3698   -0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    1.1375    0.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0950    0.7075    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    0.0380    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    0.7839    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.0569    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    0.3867    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -0.9085    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -0.0436   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.0841   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -1.9367    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.0719   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.4815    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    2.3969   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -2.0184   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    1.4172    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    1.1312    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.4306    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.8581    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    0.6620   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -2.6741    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -1.1389   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245   -2.8198   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 19  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1483170

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 0.49
16 -0.15
17 -0.15
18 1.16
19 0.36
2 -0.34
20 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
4 -0.34
5 -0.62
6 -0.56
7 0.49
8 0.17
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
6 5 8 10 11 12 15 rings
6 9 13 14 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0016A1A200000001

> <PUBCHEM_MMFF94_ENERGY>
44.2347

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18261118469669368364
11582403 64 15968128656637360889
12251169 10 15913336822717986035
12363563 72 18337673130647218139
12553582 1 18264229026624217259
12596599 1 17095533863527702326
12633257 1 16773803644579160159
12714826 92 18201445752757397945
12788726 201 18189320296141289313
12892183 10 14764083267426816647
13544653 18 18131353028815921635
13583140 156 18128799886060656920
13675066 3 13542470860263688578
13965767 371 12533700836449611299
14289901 80 18335706005592508280
14341114 328 14692015850856854563
15099037 37 18272087179955429661
15653759 3 18202280277698242152
16752209 62 18040983043390938651
17349148 13 16370441155367477600
17357779 13 18200860855879816493
1813 80 18270418194856895517
18186145 218 15213307451341288247
19862831 5 17095240332572166187
200 152 17603303777846994875
20361792 2 18338801246962751321
20671657 53 18263648531882223265
21304303 282 17756676690953030981
22094290 60 18408323271996309401
23402539 116 18259984872664127665
23402655 69 14924206223784933135
23557571 272 18271250404510219268
23559900 14 18261662761942205112
3082319 5 15792002424721899795
3286 77 17059772342481505979
4028521 119 12540963119351366991
463206 1 18116146856562621339
5104073 3 17632294519823245450
57100710 210 18410851040717727238
6669772 16 17402342958358919116
7615 1 17604449421829650788
81228 2 18410857625588822889

> <PUBCHEM_SHAPE_MULTIPOLES>
381.68
8.76
2.19
1.67
3.48
1.5
-0.33
-5.35
-0.04
-2.27
-0.44
0.44
-0.22
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.693

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$