780945
  -OEChem-05052410173D

 38 40  0     0  0  0  0  0  0999 V2000
    5.4633   -1.4539   -1.4770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -2.0899   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    0.6223    0.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.5913   -0.5357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.4885    0.4151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.9221    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.1470    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.1339    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    1.8764   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.2543    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    3.0978    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    3.0648   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    4.2712    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.6882    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -1.5617    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    4.2571   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.3701   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -3.7960    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    0.3161   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -1.9338   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -0.9949   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -4.7774   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -0.6764    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    0.9448    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    3.1228    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.8965    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    3.0645   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    5.2122    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    1.7084    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.3140    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    5.1855   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -4.0998    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -3.8063    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    1.0575   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -2.9599   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -4.5019    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -5.7871    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -4.8007   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
780945

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
13
16
12
15
5
14
2
7
6
9
10
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 0.06
19 -0.15
2 -0.57
20 -0.15
21 0.18
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 0.05
30 0.15
31 0.15
34 0.15
35 0.15
4 -0.57
5 -0.49
6 -0.15
7 0.4
8 0.25
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 22 hydrophobe
1 5 donor
5 3 4 6 8 9 rings
6 10 14 15 19 20 21 rings
6 6 9 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000BEA9100000001

> <PUBCHEM_MMFF94_ENERGY>
45.441

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 14501540772522915231
107951 10 17981894042398806111
11488393 25 17253161229328486258
12173636 292 18049151168754694780
12553582 1 18336818788469067763
12788726 201 18260547792569044387
13690498 29 18196398995024736470
138480 1 16032671917321522438
13941206 138 17761502391393905462
14251757 5 18408042896800401455
14790565 3 18266740182571175557
14863182 85 16966325072585698287
15463212 79 18043815282212230954
15475509 35 12672913340573899141
15475509 8 18342173384896154399
19591789 44 18195236729534397705
20645476 183 17974566896985107184
20645477 70 17327439828539289251
20775438 99 17837164425271548277
21524375 3 17538564305570660848
21665056 4 18051412868420121554
22393880 68 18268154163409251430
22849339 104 18124897680502123582
23557571 272 18270381859391529680
23559900 14 17984975991774117938
314173 41 18192705880999993707
4280585 95 18121765386517556466
458136 41 17403459576878052705
46194498 28 17543609282095773247
5895379 119 13414593289840601711
6287921 2 17549544458161411963
6443956 14 17975972386715621149
7364860 26 17472694106197040803
81228 2 18340188770264817969
8272917 22 17328298560047467851
84936 182 8716625274029484807
9981440 41 17760080722742913105

> <PUBCHEM_SHAPE_MULTIPOLES>
433.81
7.18
6.32
1.11
11.92
3.8
-0.03
2.23
3.49
-9.81
0.77
0.46
-0.21
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.216

> <PUBCHEM_SHAPE_VOLUME>
241.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$