146152639
  -OEChem-07222408093D

 51 53  0     0  0  0  0  0  0999 V2000
   -0.3491   -2.9179   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353    1.3936   -0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.0429    0.7516 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    0.3631   -2.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    0.7145   -1.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.5758   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -0.8878    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.4841    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -0.8527   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.1888   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229   -0.3781    1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.7134   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.3253   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.7419    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338    0.8194    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    2.7673    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.6345    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -1.4763   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -0.0415   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    0.7047    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    0.3952   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    1.1644    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.7910    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518    1.4595    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    0.0237    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -0.8311   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -1.3744   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    1.2783   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    2.1909   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    0.2160    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.2236    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -2.5934    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602   -2.0997   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.0041   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.9577   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9277    1.4383    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462   -0.1702    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    0.8062    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    3.3482    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    2.8804    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    3.2958   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -0.0691    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -2.6988    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -1.1544    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -1.9902   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -1.9911   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    0.4723    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.7857    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448    0.6260   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -0.6749   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0624    2.3469    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  3  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152639

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
67
74
39
18
5
58
27
34
85
70
41
14
7
25
42
77
84
8
20
31
45
52
40
2
49
65
62
16
23
30
59
46
69
66
55
83
48
80
13
9
68
26
12
76
37
79
86
50
29
35
32
19
10
33
60
73
64
57
63
24
71
36
15
43
82
38
21
22
11
78
75
56
4
72
51
28
44
53
54
61
6
3
47
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
14 0.57
15 0.27
16 0.27
17 0.3
18 0.09
19 0.23
2 -0.81
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.73
4 -0.21
42 0.37
5 -0.21
51 0.18
6 0.27
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 23 hydrophobe
1 3 donor
8 6 7 8 9 10 11 12 13 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>
08B61CBF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.9169

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676490575265596988
10042902 136 9006763290007357656
10319926 262 16733275555505182986
10411042 1 17762896976314120983
10498660 4 18273218568941058081
10692045 39 18189043214974229714
11069576 57 14619967985009485060
11724838 91 18113339726061384603
11961588 58 16917062283364257030
12403259 118 17822302304928533005
12422481 6 17532078415823034676
12507557 5 17095240349720432390
12633257 1 16153433860812395632
12788726 201 17345757373928954273
12838862 33 18261938705001311469
12895836 83 18060696199801940887
12895837 130 18128815420920950068
13668630 136 10087633797825449713
13685833 64 10809342235429037248
13911987 19 15841557426860362064
14341114 176 13695871445869665022
14341114 328 16660658357203542969
14556957 393 14620245207984033328
14739800 52 18342163445982986296
14950920 106 15357991086981990981
14951699 99 18043812211923342924
15183329 4 18131357380593842458
15188451 53 14057299626987322385
15238133 3 17095532773022305566
17980427 23 18188488111925668524
18186145 218 18130521763692172622
18608769 82 18341614888586474739
193927 3 9871744710969696886
20511986 3 18341036468023475386
21033648 144 18114174203557336439
21033648 29 18261967275001795224
21304304 249 10881407529995570769
21452121 103 18335141938668099438
22646028 28 10015577294534797287
22950370 63 9151185259544957786
2297311 6 8935008079068138766
23198884 109 17418098701953588020
23522609 53 9438286557583496178
23559900 14 18202289104847857478
23590187 49 18409449180540578710
270888 7 18411697647407115729
2838139 119 18059285582862034136
2916195 48 18343580767957983976
33382 64 12107773100635318048
3459 39 18264187202359620856
3472631 163 18272370879730559020
34797466 226 17632864109774727557
351380 3 10303814267803793852
3737641 26 11603360037895812800
392239 28 15936704704646537369
449060 62 18040725718683173311
465052 167 10737295623432393080
474 4 17894640223082048279
5104073 3 18113621140454873179
5385378 56 18186799137516939170
543368 44 18272650139031672057
559249 180 8862949377166025451
7226269 152 18411702106242721016
76465 3 8646185044969573041
7808743 9 18411132545658897642
7970288 3 8862938381644235096
960060 61 14764345998701692781
9981440 41 18333455335097175219
999808 66 11386362621929315128

> <PUBCHEM_SHAPE_MULTIPOLES>
447.54
15.28
2.3
1.27
19.08
0.25
0.06
-11.81
-3.04
-0.96
-0.22
0.44
-0.15
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.624

> <PUBCHEM_SHAPE_VOLUME>
252.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
