73603999
  -OEChem-04242421043D

 65 70  0     1  0  0  0  0  0999 V2000
   -1.2011   -2.5253   -2.5552 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    1.6821   -2.7021 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.4269   -3.2429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.2106   -4.1016 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.3608    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    0.8558    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -1.0860   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -4.4255    2.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -2.4789   -0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    2.3506    3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    2.1219    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    2.8842    0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.9313   -0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.7432   -1.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -1.5553   -1.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5559   -1.8466    0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6758   -2.5447   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -2.9023    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    1.2909   -1.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6253    0.3964   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -0.6190   -1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -2.4208    0.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5833    2.6448   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -4.0153    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883    1.6679   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -3.4673    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    2.5667    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -4.2620    2.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    3.7084    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.3523    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -1.5251   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    3.6357    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    1.2795    1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.3631    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    2.4213    2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    0.3459    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.0195   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    1.4377    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332    1.1114   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516    1.8204    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131    3.2091   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.2756    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -3.4165   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983   -2.0432    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -2.8772   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    3.4468   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    2.9726   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -4.7147    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    2.5715   -2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    1.1836   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    1.9088   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -3.5958    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   -4.9433    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    4.6611    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    0.4279    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264    4.5286    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    0.3306    2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    0.0517    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -0.5213   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    1.4366    3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535    1.3515   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    1.7170    3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    4.0784   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    3.5072   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    2.4004   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 24  1  0  0  0  0
  8 28  1  0  0  0  0
  9 31  2  0  0  0  0
 10 35  1  0  0  0  0
 10 60  1  0  0  0  0
 11 38  1  0  0  0  0
 11 62  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  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 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 33  2  0  0  0  0
 30 55  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 56  1  0  0  0  0
 33 35  1  0  0  0  0
 33 57  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 58  1  0  0  0  0
 37 39  2  0  0  0  0
 37 59  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 61  1  0  0  0  0
 41 63  1  0  0  0  0
 41 64  1  0  0  0  0
 41 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73603999

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
18
2
16
19
21
14
9
24
26
8
25
13
11
17
10
15
12
5
22
3
7
4
20
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.23
10 -0.53
11 -0.53
12 -0.36
13 -0.66
14 -0.66
15 0.59
16 0.44
17 0.14
18 -0.28
19 0.59
2 -0.23
20 0.57
21 0.57
22 0.42
23 0.14
24 -0.07
25 0.3
26 -0.29
27 -0.14
28 -0.07
29 -0.15
30 -0.15
31 0.63
32 -0.15
33 -0.15
34 0.09
35 0.08
36 -0.15
37 -0.15
38 0.08
39 -0.15
40 0.08
41 0.28
48 0.15
5 -0.43
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.45
61 0.15
62 0.45
7 -0.57
8 -0.15
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 12 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 13 15 16 17 18 rings
6 13 14 15 19 20 21 rings
6 27 29 30 32 33 35 rings
6 34 36 37 38 39 40 rings
7 8 16 18 22 24 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04631B9F00000001

> <PUBCHEM_MMFF94_ENERGY>
149.059

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.036

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17826257115627141766
11115154 58 17912064356295759295
11578080 2 16629425596188726335
11607047 403 18059871536691980847
12156800 1 17905088963447870623
12422481 6 17241054197287977109
12633046 712 12678603352023131156
12788726 201 18268412689378420619
13583140 156 17248645058495175183
14028597 1 18411415121160125015
140371 6 18191311687228374062
14068700 675 17609769065085583695
14395042 70 16339516145654556017
14747281 78 17700725911501167892
150020 26 17103398464295707958
15119646 57 18131354145745289112
15297060 5 17970093109496385542
15324884 4 16807855326476052671
15361156 5 17983013642269632860
15968369 153 17623570161513827488
16114785 44 18340216287946678131
19304152 47 17968661501880164940
19309040 13 18202289095862284380
19319366 153 18339078160114839312
20764821 26 18191281850433129472
21772528 278 18268733669628474152
27425 322 18268436741327010807
469060 322 17603308176210270475
508706 21 18340487893526203800
5252454 2 18338232661822645616
57527585 21 18127956689417358084
6523845 18 17897463713070991046
7288768 16 18408888434021282402

> <PUBCHEM_SHAPE_MULTIPOLES>
802.24
11.71
5.63
3.51
16.97
2.96
2.16
-16.16
-5.34
-1.66
-4.05
-2.81
0.46
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1717.241

> <PUBCHEM_SHAPE_VOLUME>
445.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$