6386948
  -OEChem-06181303323D

 73 75  0     1  0  0  0  0  0999 V2000
    0.7250   -2.0623    2.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.1784    1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080    1.3398   -2.2819 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2777    2.2210    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -4.2099   -0.2471 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.5368    0.8477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -0.6470   -0.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2059   -3.4389    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329   -2.4510    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.0016   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.3566   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -4.7765   -1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -5.2833    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -1.4763    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -0.4795    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    3.2348    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    2.2326    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181    1.2498    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    0.4015   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -5.8403   -1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -5.8943    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    0.8423   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    2.1877    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    1.3394   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565    2.5386    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    4.1790   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    4.1833    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    1.2078   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    0.4423   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    2.3139   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    0.7827   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    2.6544    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935    1.8888   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.1566    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    1.5232    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -1.2688   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -3.5462   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -2.9197   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -4.1364    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -1.8557    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -2.9600    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -3.9437   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -5.1520   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -4.7968    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -6.0154    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    1.2327    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -0.2889   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -6.1470   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -5.4916   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -6.7477   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -6.4999    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -5.1309    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -6.5668   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    2.8566    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    1.3518   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    1.8644    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8052    1.9448   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3593    3.2732    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478    3.6284   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    4.7032   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195    4.9344   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336    4.7793    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    3.6198    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915    4.8899    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -0.4196   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    2.9210    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    0.1770   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    3.5166    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6652    1.0040   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666    0.2222    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0621    0.7318    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839    1.6925    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    2.4543    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 28  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  2  0  0  0  0
 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6386948

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
23
21
40
32
22
20
13
5
39
43
37
10
4
19
36
41
11
6
34
8
9
28
2
17
30
35
15
3
31
42
27
12
38
16
29
25
18
33
14
24
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 -0.12
11 -0.14
12 0.5
13 0.5
14 0.63
15 0.56
16 0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.57
22 -0.18
23 -0.15
24 -0.15
28 0.03
29 -0.15
3 -0.85
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.28
37 0.45
4 -0.36
46 0.15
47 0.15
5 -0.96
54 0.15
55 0.15
6 -0.66
65 0.15
66 0.15
67 0.15
68 0.15
7 0.58
8 0.5
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 cation
1 5 donor
4 16 25 26 27 hydrophobe
5 6 7 10 14 15 rings
6 11 17 18 19 23 24 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0061750400000001

> <PUBCHEM_MMFF94_ENERGY>
118.9157

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 77 17478890944978098567
10675989 125 17983305828614802284
11115154 58 17616800472775035967
11377469 6 17315914648355137702
11443803 9 18334569149118540265
11763715 3 17327477211612218236
12107183 9 18259981579268912704
12788726 201 17683545178864950973
12977781 61 17916328141653845782
13583140 156 17631737213646416596
14068700 675 17903350755791753822
14363568 33 17758115899980681223
14856354 85 16371017320940744608
15297060 5 18341895182009342417
15347591 1 17979077082180529321
15420108 30 18334002878997039384
15439362 3 18193274087681460236
15664445 248 17693664714198612967
15684973 49 18199162114409819262
17913733 40 18192453908564947113
17980427 26 18196363724267245205
1813 80 17044014889547426255
18470217 77 17910656993537010712
21033648 144 17968652723356992629
21033648 29 18338530667680650660
21304303 282 18339073886717422535
21756936 100 18411416224265489505
23929065 36 18053368075320419824
25019877 29 18410581669581499053
255183 313 18040712567599256708
2838139 119 18060133254323848136
3380486 145 17690577694133855955
38695281 34 18337956692455769254
4516262 110 18266740174213466861
5080951 261 17773033270688084598
59755656 520 18408317804524313669
6009941 240 18342459262383466696
6058803 2 17608104375091301180
6376802 90 18271534190811838126
6669772 16 18341056194322950287
6673363 416 17185616040161055500
9896288 288 18335989760986207563
9981440 41 18409175398203717113

> <PUBCHEM_SHAPE_MULTIPOLES>
686.84
13.86
8.12
1.66
18.03
16.55
0.02
-24.59
-1.53
-8.11
0.61
-0.12
0.72
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1451.497

> <PUBCHEM_SHAPE_VOLUME>
387.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$