146149825
  -OEChem-06142410143D

 41 43  0     0  0  0  0  0  0999 V2000
   -6.4272    1.6512   -0.0049 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -1.5451   -0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    1.8093    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.7010    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -1.0611   -0.6201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.6460   -0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.3048    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    0.6638    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.0045   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    1.9276    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406   -0.4026    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.7072   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -1.3235    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    0.6283   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -2.7243    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    1.2841   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -2.8611   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.6106    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -0.6162    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    1.3517   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    0.7334   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -0.1359   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0061    0.0813   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.1805    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    0.9427    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    1.0614   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856   -0.5353   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.4507   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    2.6105    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.4679    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    0.1445    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    1.4678   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -2.8219    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -3.4493    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    2.2261   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.6404   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -3.4774    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -3.3208   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884   -1.1015    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    2.4054   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506    0.2740   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149825

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
6
20
29
13
33
44
25
41
43
32
66
21
58
19
23
35
12
42
24
37
18
26
56
4
53
22
51
34
36
10
45
62
3
60
39
31
38
57
59
14
27
5
64
2
47
50
17
28
11
7
63
49
16
48
9
61
8
52
55
54
30
65
40
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.3
11 0.2
12 0.08
13 -0.14
14 -0.14
15 0.14
16 0.2
17 0.28
18 0.57
19 -0.15
2 -0.36
20 -0.15
21 0.18
22 -0.2
23 -0.18
3 -0.57
32 0.37
39 0.15
4 -0.21
40 0.15
41 0.18
5 -0.21
6 -0.73
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 6 donor
5 2 12 13 15 17 rings
6 12 13 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B611C100000001

> <PUBCHEM_MMFF94_ENERGY>
39.1966

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18264485092189984679
10366900 7 17632286844346921610
10411042 1 17976261554560098995
11045977 3 18202277035409383792
11112241 14 16914787470393166224
11135926 11 18187915150282608310
11315181 36 17632297886671163280
11524674 6 17704068499616215966
12011746 2 18131349687589847684
12236239 1 17676203559791305682
12553582 1 18337373994374719552
12596602 18 13829834843001829942
12633257 1 18410284813783399643
12788726 201 17916584220014148553
12838862 33 18338498777484531228
13402501 40 18341895173203168422
13583140 156 17558541663602099377
13914758 101 15195294079835541825
14386348 63 18272369771876747406
14420673 8 18409450288652918035
14617045 38 18409167684015191555
14866123 147 17479745918431792155
14931854 50 18336819814713070031
15196674 1 18338796835493255162
15537594 2 17821725018284672322
15880784 105 16343126039237370332
17492 89 17975135662767826715
17804303 29 18410011074565047965
1813 80 17095516340319532965
21033648 29 17774706649854368938
21150785 3 18114189640740131206
21267235 1 18337394945494357795
21279426 13 18053101723213806093
21403212 168 18342747274378964809
21521721 280 17846494873056364808
2215653 11 18343295942991230733
23035841 295 18408321069411134016
23559900 14 18342167925180838120
23590187 156 8430314636753153868
26918003 58 18272368676380720016
3004659 81 18333728035518834136
335352 9 18410290316100729773
3680242 22 18263078825328333755
4325135 7 18187086140195382020
5265222 85 18336551615859741396
59567204 34 18409450315118599270
59755656 215 18343025459210812158
59755656 520 16660363692810009290
6371380 46 18341886373253139377
6823239 73 18341323496377102176
7226269 152 18059857217081144209
9709674 26 18193272125292934211
999808 66 17822304499910270019

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
16.8
2.52
0.89
24.11
1.21
-0.08
-0.41
1.44
-3.16
-0.24
0.25
-0.2
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.249

> <PUBCHEM_SHAPE_VOLUME>
256.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
