8401
  -OEChem-04182401383D

 26 27  0     1  0  0  0  0  0999 V2000
    4.8267   -1.4501   -0.0841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    2.3207   -0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.3834    0.1438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8823    0.6648    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.4647    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -0.4955   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    1.1969    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   -0.0500    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.1201   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.1540   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.5385    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -0.9094    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.7392   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.6370   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.2540    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    1.9894    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.9245   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    2.1123    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.2090    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    0.5021   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -2.0670   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.9531    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -1.3108    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -1.0088   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    2.7463   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.9236    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8401

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
3 0.57
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000020D100000004

> <PUBCHEM_MMFF94_ENERGY>
42.7598

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16732985335885211085
10618630 7 18410859862469659693
11046707 91 18341613685610373126
11127187 94 17313103072938024139
11132069 177 17988912384396803366
11471102 22 18343584074718694600
11543360 7 16515412871686205374
11578080 2 17058053763143092641
12032990 46 18408323302113749866
12251169 10 17203613678852195503
12363563 72 18260552233506738058
13296908 3 18334290985229265961
13675066 3 14620797068321299966
13693222 15 18202562886498618530
14787075 74 15475035414218887017
15309172 13 17418091005562202014
15375462 189 17988645173001292434
15501101 241 18201438116310943904
15527383 91 18272942612971098617
16945 1 18130223877619076096
17844478 74 18412825768059801244
1813 80 18270981080222433428
18186145 218 16515405187493879605
19050596 39 17060340742447959675
19433438 48 17632854209273963742
200 152 17632283571713749805
20112054 13 10519988175003856403
20279233 1 18187640331940301371
20281407 28 18410576175611165364
20281475 54 18411706512203387506
20361792 2 18334861644854777077
20645477 70 18341882017834106159
20671657 53 17312822684319040140
20711985 344 18042114363177763109
20871999 31 17095526184046691935
21061003 4 18408609184027658089
21524375 3 9367343717341728041
22445834 79 17561089115731132431
23402539 116 17895196558922756460
23403322 49 18187363203386416602
23557571 272 17313375772827434364
23559900 14 17676194780762205728
26918003 58 18131349722050072659
27216 239 11815886869136561567
276578 36 12823305593292478348
2871803 45 18335695023002604926
3082319 5 14273734075023768507
3286 77 17704066322083139978
76465 3 18337381661171184346
81228 2 18115585937833026109
83771 10 18411705387027444553
90316 7 16415209970331204433

> <PUBCHEM_SHAPE_MULTIPOLES>
304.69
7.76
1.65
1.19
3.21
0.43
0.09
-4.52
0.84
0.45
-0.23
-0.91
0.01
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.398

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$