23516940
  -OEChem-04262416093D

 27 29  0     1  0  0  0  0  0999 V2000
    3.9362    2.2317   -0.0648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -2.1216    0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.7399   -1.1777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -2.1925    0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -0.0332    0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4816    0.5701   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    0.0296   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -1.5688    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    0.5508    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.2616    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    1.6358   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    1.3317    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    1.1248   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.5160    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.8945   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -0.4152   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.5406   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.0859   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    0.3494    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    1.1187   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -3.1943    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658    1.5515    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    2.6762   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    1.7652    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    2.1329   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -2.5264    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -0.5848   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23516940

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.12
11 0.41
12 -0.29
13 -0.15
14 -0.15
15 0.18
16 -0.15
19 0.15
2 -0.57
20 0.36
21 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.9
4 -0.55
5 0.34
6 0.27
7 -0.14
8 0.57
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0166D70C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.8251

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008866582618668
10967382 1 18338518513133374528
11725454 13 16662579165726761053
12173636 292 18342181089191789845
12423570 1 10936459965655148153
12491281 212 18411708677093784216
12932764 1 17894351051555526706
13024252 1 14346339251833031655
13140716 1 18408604743089574578
13380535 21 18336555975093213174
13380535 76 18340765953270736047
13583140 156 17240475897010982361
14614273 12 18190173671112917830
14897335 6 18411696595387749088
15309172 13 18335144129027359457
15342168 16 18335712649480238397
15490181 8 18057896744429342355
15775835 57 18334017185485668436
16945 1 18265897943261620610
18186145 218 18269836428155956300
18219364 16 18261674770507065261
20449540 30 18268994356809984017
20510252 161 18196937888158853042
20525323 117 18338233898403870594
21486144 27 18335139765388189604
21501502 16 18409445916587064230
21524375 3 18343018852574566776
21639500 275 18265885878508510797
2334 1 18338236076126330482
23419403 2 15290434004890289929
23559900 14 18271252643269212566
25 1 18265613186739803468
2748010 2 18410582803046669350
350125 39 18337963397232021178
474 4 18341613659540045088
528886 8 18339920416138967586
63268167 104 18269551641690791096
69090 78 18335136471390788475
74978 22 18412266108156719694
77492 1 17702656640749582705
8030462 33 17847057792164240968
81228 2 17971760118672404219
8272917 22 17838341774934526577

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
5.84
2.32
0.98
2.31
0.47
0.01
-3.27
0.17
0.42
-0.1
-0.76
-0.29
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.168

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$