60193780
  -OEChem-05082410133D

 66 71  0     1  0  0  0  0  0999 V2000
   -2.3481   -2.5320   -2.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689    1.2596   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -2.7433    1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    3.1645   -0.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -0.1171   -0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -2.4533   -0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -0.2397    1.8927 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    1.1383   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    1.9790    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    2.2888   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    5.2833    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    1.0117   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -0.2435   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    4.0363    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    5.9717    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    5.2476   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -1.3823   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -1.4778   -1.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5811   -0.6137    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -2.0154    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -2.0331   -2.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.1401   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.0665    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -3.8462   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -2.7576    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -1.0427    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -0.6645    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -2.0556    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -0.6211    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382   -0.6398   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -4.1666    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1875   -0.2411    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174    0.1409    2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3383    0.1582    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    1.6609    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    2.0760    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    2.6395   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    2.1284   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    5.9048   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.9408   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    0.8046   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    4.3403    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    3.5323    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    5.5333    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    7.0546    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    5.8436   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    4.3315   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -2.1376   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -2.8629   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.2742   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.1502    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -4.3885    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -3.9537   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -4.2453   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -3.8376    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -1.4640    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -1.8207   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -0.1310    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -2.8790   -3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -0.9509   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -4.5631    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -4.5229    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -4.5491    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0420   -0.2410   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    0.4431    3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3026    0.4731    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 59  1  0  0  0  0
  2 22  2  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 29  1  0  0  0  0
  7 33  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  2  0  0  0  0
 25 55  1  0  0  0  0
 26 29  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193780

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.68
10 0.21
11 -0.19
12 0.3
13 -0.16
14 0.37
15 -0.2
16 -0.2
17 -0.33
18 0.48
2 -0.57
20 -0.15
21 0.28
22 0.57
23 -0.15
24 0.26
25 -0.15
26 0.2
27 -0.15
28 0.08
29 0.17
3 -0.36
30 -0.15
31 0.28
32 -0.15
33 0.16
34 -0.15
39 0.1
4 -0.69
44 0.1
45 0.1
46 0.1
47 0.1
5 -0.66
51 0.15
55 0.15
58 0.15
59 0.4
6 0.05
60 0.15
64 0.15
65 0.15
66 0.15
7 -0.62
8 0.16
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 cation
1 7 acceptor
4 4 8 9 10 rings
5 6 13 17 19 20 rings
6 19 20 23 25 27 28 rings
6 5 8 12 13 17 18 rings
6 7 29 30 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03967BF400000001

> <PUBCHEM_MMFF94_ENERGY>
110.7248

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.081

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18131347502591002735
10693767 8 11602811398314343280
1100329 8 18270115845906648622
11297750 10 17968649432990265397
11445158 3 18412256242511645621
12633257 1 18409456886376994371
13140716 1 18267020746671220335
13257819 101 13542175040244045595
13540713 5 17985536986815696023
13782708 43 17530684290866636763
14400156 96 18043254737889239501
14790565 3 17761212524125341036
14849402 71 18410859901224975664
14955137 171 18410576167327458854
15347590 135 18115009828927589834
15927050 60 17907863147575667254
17980427 23 17417794176098409967
19319366 153 18124320672789049437
20642791 268 18201715188819439334
20739085 24 17915477007805331511
21033648 29 17559090117824255291
21639891 77 17971179336041312500
21796203 349 18265355969991861498
21927370 108 18265896857167495762
21987483 16 18119541084055601019
24180151 248 17985565355671006206
244849 19 17604406579947325437
249057 25 17988927791214523665
25147074 1 17986945452689260895
3380486 145 18124284178667453798
3411729 13 18267872872298664573
4058900 60 18051148169992578841
4149490 64 18263085569899196267
44802255 64 11310902112586345034
4516262 110 18049432944912158765
469060 322 18196944270833618280
5252454 2 17984138429727406285
58083652 198 18264469750714080542
6009941 240 17532928290908501023
6058803 2 17985251122082118343
9896288 288 17545308688911628690

> <PUBCHEM_SHAPE_MULTIPOLES>
662.17
14.39
6.85
1.67
23.6
11.01
0.28
-6.76
-9.66
-15.92
0
1.62
-0.79
-2.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1445.686

> <PUBCHEM_SHAPE_VOLUME>
361.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$