40113
  -OEChem-10101916463D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.9007   -4.5930    0.2977 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.4730   -2.1648 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    3.4900   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    1.2431   -0.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    1.7519    1.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -0.4193    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    0.6050    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -0.0784   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.3167    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -1.7723    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    2.0861    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.0996   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    2.3498    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -2.7764    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -2.4405   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.6748   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -0.3261    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.3869   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -0.6140    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -0.2576   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.0631    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.3830   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    3.0027    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    1.3167    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -0.8598   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -3.2093   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.6001    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    0.6579   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710   -1.1137    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -0.4815   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40113

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
8
6
7
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.31
12 -0.15
13 0.57
14 0.11
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.15
22 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.7
6 0.09
7 0.28
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00009CB100000001

> <PUBCHEM_MMFF94_ENERGY>
78.6295

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17681512031784697492
11640471 11 18041571260447376468
12173636 292 18338228276149411508
12363563 72 17844526819239218623
12500047 106 18269551655134907600
12553582 1 18195529430864965347
12592029 89 18048326543876712793
12788726 201 18339648935466817047
13140716 1 18124311868063407875
133893 2 17186467654174317649
13583140 156 17202179886495457458
14115302 16 18262794202224834839
14790565 3 18411990161209698785
15852999 172 17986680264033487476
16752209 62 18411125927299092691
167882 2 17544754526075613989
16945 1 18410847785053291499
18785283 64 17257947991981483729
20510252 161 18343297080619325075
20645476 183 18262242122743747776
20645477 70 16539319875021606447
21452121 199 17832977626547334570
23184049 29 18196082472465354810
23419403 2 16099598696404359854
23557571 272 18128817624106992256
23559900 14 17987508231366255570
23598291 2 17968095296514923994
3084891 72 18412254056605613903
314173 41 17762341709471187883
5845 1 15099608719287059673
6992083 37 18113618945879552212
7364860 26 16827563419510554411
77492 1 18113617859447933576
81228 2 18201731681599149809
90525 40 18261116222852696962
9709674 26 18273218590964943126

> <PUBCHEM_SHAPE_MULTIPOLES>
403.57
5.68
4.19
1.41
5.14
1.51
0.29
2.02
1.08
-4.93
-0.66
0.76
-0.55
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.604

> <PUBCHEM_SHAPE_VOLUME>
228.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$